REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pv9_1_B DATA FIRST_RESID 4 DATA SEQUENCE RLEKLVKFMD ENSIDRVFIA KPVNVYYFSG TSPLGGGYII VDGDEATLYV DATA SEQUENCE PELEYEMAKE ESKLPVVKFK KFDEIYEILK NTETLGIEGT LSYSMVENFK DATA SEQUENCE EKSNVKEFKK IDDVIKDLRI IKTKEEIEII EKACEIADKA VMAAIEEITE DATA SEQUENCE GKREREVAAK VEYLMKMNGA EKPAFDTIIA SGHRSALPHG VASDKRIERG DATA SEQUENCE DLVVIDLGAL YNHYNSDITR TIVXXXXXXX XXXXXXXXXX AQKRAVEAAK DATA SEQUENCE PGMTAKELDS IAREIIKEYG YGXYFIHSLG HGVGLEIHEW PRIXXYDETV DATA SEQUENCE LKEGMVITIE PGIYXXXXGG VRIEDTVLIT ENGAKRLTKT ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.470 176.300 0.284 0.000 0.893 4 R CA 0.000 56.113 56.100 0.022 0.000 0.921 4 R CB 0.000 30.320 30.300 0.033 0.000 0.687 5 L N 2.405 123.771 121.223 0.238 0.000 2.240 5 L HA 0.072 4.412 4.340 -0.001 0.000 0.211 5 L C 1.936 178.875 176.870 0.114 0.000 1.106 5 L CA 0.969 55.928 54.840 0.198 0.000 0.793 5 L CB -0.079 42.050 42.059 0.117 0.000 0.927 5 L HN 0.681 nan 8.230 nan 0.000 0.446 6 E N 0.480 120.737 120.200 0.095 0.000 2.077 6 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 6 E C 2.091 178.745 176.600 0.090 0.000 0.989 6 E CA 1.231 57.674 56.400 0.072 0.000 0.800 6 E CB 0.109 29.841 29.700 0.052 0.000 0.746 6 E HN 0.336 nan 8.360 nan 0.000 0.452 7 K N 0.395 120.865 120.400 0.117 0.000 2.155 7 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 7 K C 2.094 178.790 176.600 0.161 0.000 1.052 7 K CA 0.328 56.694 56.287 0.132 0.000 0.948 7 K CB 0.031 32.608 32.500 0.129 0.000 0.728 7 K HN 0.094 nan 8.250 nan 0.000 0.448 8 L N 0.344 121.662 121.223 0.159 0.000 2.027 8 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 8 L C 1.918 178.864 176.870 0.126 0.000 1.074 8 L CA 1.112 56.021 54.840 0.115 0.000 0.745 8 L CB -0.084 41.958 42.059 -0.028 0.000 0.898 8 L HN 0.007 nan 8.230 nan 0.000 0.433 9 V N -0.142 119.823 119.914 0.084 0.000 2.427 9 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 9 V C 2.434 178.573 176.094 0.076 0.000 1.051 9 V CA 1.722 64.061 62.300 0.064 0.000 1.048 9 V CB -0.510 31.337 31.823 0.040 0.000 0.666 9 V HN 0.417 nan 8.190 nan 0.000 0.456 10 K N -0.892 119.566 120.400 0.096 0.000 2.097 10 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 10 K C 2.056 178.721 176.600 0.109 0.000 1.049 10 K CA 1.644 57.983 56.287 0.087 0.000 0.933 10 K CB -0.265 32.290 32.500 0.091 0.000 0.717 10 K HN 0.448 nan 8.250 nan 0.000 0.442 11 F N 1.333 121.293 119.950 0.016 0.000 2.146 11 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 11 F C 2.053 177.856 175.800 0.005 0.000 1.096 11 F CA 1.338 59.346 58.000 0.013 0.000 1.275 11 F CB -0.026 38.986 39.000 0.020 0.000 1.008 11 F HN -0.081 nan 8.300 nan 0.000 0.480 12 M N -0.184 119.485 119.600 0.115 0.000 2.213 12 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 12 M C 1.571 177.834 176.300 -0.061 0.000 1.062 12 M CA 2.033 57.345 55.300 0.020 0.000 1.105 12 M CB -0.484 32.148 32.600 0.053 0.000 1.385 12 M HN 0.056 nan 8.290 nan 0.000 0.417 13 D N 0.159 120.533 120.400 -0.045 0.000 2.123 13 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 13 D C 1.664 177.912 176.300 -0.087 0.000 0.976 13 D CA 1.183 55.153 54.000 -0.050 0.000 0.831 13 D CB 0.112 40.899 40.800 -0.022 0.000 0.974 13 D HN 0.522 nan 8.370 nan 0.000 0.469 14 E N -0.746 119.375 120.200 -0.132 0.000 2.479 14 E HA 0.051 4.401 4.350 -0.001 0.000 0.193 14 E C 0.587 177.052 176.600 -0.225 0.000 1.049 14 E CA 0.220 56.529 56.400 -0.151 0.000 0.870 14 E CB 0.153 29.778 29.700 -0.124 0.000 0.944 14 E HN 0.165 nan 8.360 nan 0.000 0.492 15 N N 0.762 119.288 118.700 -0.291 0.000 2.177 15 N HA 0.024 4.763 4.740 -0.001 0.000 0.218 15 N C -0.517 174.897 175.510 -0.161 0.000 1.182 15 N CA 0.024 52.901 53.050 -0.289 0.000 0.882 15 N CB 1.174 39.353 38.487 -0.514 0.000 1.052 15 N HN -0.059 nan 8.380 nan 0.000 0.519 16 S N 0.936 116.563 115.700 -0.122 0.000 3.706 16 S HA -0.167 4.302 4.470 -0.001 0.000 0.363 16 S C -0.137 174.422 174.600 -0.068 0.000 0.999 16 S CA 0.235 58.387 58.200 -0.080 0.000 1.143 16 S CB -1.377 61.782 63.200 -0.068 0.000 0.902 16 S HN 0.290 nan 8.310 nan 0.000 0.476 17 I N 1.495 122.028 120.570 -0.062 0.000 2.354 17 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 17 I C 1.158 177.254 176.117 -0.035 0.000 0.989 17 I CA -0.670 60.606 61.300 -0.040 0.000 1.188 17 I CB 1.287 39.285 38.000 -0.004 0.000 1.342 17 I HN 0.182 nan 8.210 nan 0.000 0.457 18 D N 5.401 125.773 120.400 -0.047 0.000 2.110 18 D HA 0.052 4.692 4.640 -0.001 0.000 0.202 18 D C 0.651 176.930 176.300 -0.035 0.000 0.975 18 D CA 1.226 55.199 54.000 -0.045 0.000 0.839 18 D CB 0.348 41.112 40.800 -0.060 0.000 0.996 18 D HN 0.457 nan 8.370 nan 0.000 0.464 19 R N -0.170 120.304 120.500 -0.044 0.000 2.795 19 R HA 0.621 4.961 4.340 -0.001 0.000 0.275 19 R C -1.137 175.155 176.300 -0.014 0.000 0.981 19 R CA -0.666 55.415 56.100 -0.031 0.000 0.917 19 R CB 3.054 33.321 30.300 -0.054 0.000 1.202 19 R HN -0.181 nan 8.270 nan 0.000 0.469 20 V N 2.263 122.187 119.914 0.015 0.000 2.604 20 V HA 0.462 4.582 4.120 -0.001 0.000 0.305 20 V C -1.343 174.819 176.094 0.112 0.000 1.043 20 V CA -0.691 61.637 62.300 0.047 0.000 0.888 20 V CB 1.906 33.735 31.823 0.011 0.000 0.995 20 V HN 0.566 nan 8.190 nan 0.000 0.429 21 F N 6.001 125.935 119.950 -0.026 0.000 2.449 21 F HA 0.734 5.261 4.527 -0.001 0.000 0.342 21 F C -0.582 175.287 175.800 0.116 0.000 1.127 21 F CA -0.750 57.268 58.000 0.032 0.000 0.975 21 F CB 1.173 40.154 39.000 -0.032 0.000 1.146 21 F HN 0.320 nan 8.300 nan 0.000 0.444 22 I N 6.181 126.490 120.570 -0.435 0.000 2.389 22 I HA 0.501 4.671 4.170 -0.001 0.000 0.288 22 I C 0.206 176.066 176.117 -0.428 0.000 0.999 22 I CA -0.240 60.887 61.300 -0.289 0.000 1.129 22 I CB 2.001 39.934 38.000 -0.112 0.000 1.288 22 I HN 0.805 nan 8.210 nan 0.000 0.444 23 A N 5.114 127.796 122.820 -0.229 0.000 2.242 23 A HA 0.195 4.515 4.320 -0.001 0.000 0.205 23 A C 0.913 178.508 177.584 0.019 0.000 1.353 23 A CA -0.079 51.922 52.037 -0.061 0.000 1.005 23 A CB 0.294 19.411 19.000 0.194 0.000 1.127 23 A HN 0.578 nan 8.150 nan 0.000 0.498 24 K N 1.399 121.831 120.400 0.053 0.000 2.412 24 K HA 0.150 4.470 4.320 -0.001 0.000 0.284 24 K C -1.960 174.675 176.600 0.058 0.000 1.046 24 K CA -1.529 54.798 56.287 0.067 0.000 0.999 24 K CB 0.820 33.375 32.500 0.092 0.000 0.941 24 K HN -0.034 nan 8.250 nan 0.000 0.474 25 P HA -0.231 nan 4.420 nan 0.000 0.216 25 P C 1.204 178.563 177.300 0.099 0.000 1.154 25 P CA 0.782 63.907 63.100 0.042 0.000 0.865 25 P CB 0.213 31.924 31.700 0.019 0.000 0.789 26 V N -0.182 119.786 119.914 0.089 0.000 2.343 26 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 26 V C 2.051 178.255 176.094 0.183 0.000 1.051 26 V CA 1.966 64.331 62.300 0.108 0.000 1.036 26 V CB -1.022 30.828 31.823 0.045 0.000 0.654 26 V HN 0.148 nan 8.190 nan 0.000 0.451 27 N N -0.293 118.517 118.700 0.184 0.000 2.300 27 N HA -0.070 4.670 4.740 -0.001 0.000 0.179 27 N C 1.719 177.445 175.510 0.359 0.000 1.016 27 N CA 1.106 54.329 53.050 0.288 0.000 0.876 27 N CB -0.265 38.393 38.487 0.284 0.000 0.979 27 N HN 0.338 nan 8.380 nan 0.000 0.432 28 V N 0.909 120.958 119.914 0.225 0.000 2.343 28 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 28 V C 2.065 178.269 176.094 0.183 0.000 1.051 28 V CA 1.417 63.824 62.300 0.178 0.000 1.036 28 V CB -0.693 31.175 31.823 0.075 0.000 0.654 28 V HN 0.256 nan 8.190 nan 0.000 0.451 29 Y N -0.195 120.144 120.300 0.064 0.000 2.145 29 Y HA -0.311 4.238 4.550 -0.001 0.000 0.286 29 Y C 2.460 178.361 175.900 0.001 0.000 1.145 29 Y CA 1.923 60.016 58.100 -0.011 0.000 1.148 29 Y CB -0.603 37.813 38.460 -0.073 0.000 0.981 29 Y HN 0.320 nan 8.280 nan 0.000 0.507 30 Y N -0.573 119.666 120.300 -0.101 0.000 2.241 30 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 30 Y C 1.470 177.084 175.900 -0.475 0.000 1.166 30 Y CA 2.036 59.947 58.100 -0.315 0.000 1.203 30 Y CB -0.626 37.640 38.460 -0.324 0.000 0.977 30 Y HN 0.191 nan 8.280 nan 0.000 0.529 31 F N -1.971 117.928 119.950 -0.086 0.000 2.717 31 F HA 0.077 4.604 4.527 -0.001 0.000 0.295 31 F C 2.374 178.080 175.800 -0.156 0.000 1.117 31 F CA 0.725 58.646 58.000 -0.132 0.000 1.361 31 F CB -0.102 38.892 39.000 -0.010 0.000 1.112 31 F HN 0.083 nan 8.300 nan 0.000 0.594 32 S N -1.655 114.027 115.700 -0.029 0.000 2.554 32 S HA 0.421 4.890 4.470 -0.001 0.000 0.227 32 S C 1.743 176.231 174.600 -0.187 0.000 1.050 32 S CA 0.536 58.696 58.200 -0.066 0.000 0.927 32 S CB 0.530 63.731 63.200 0.002 0.000 0.859 32 S HN 0.424 nan 8.310 nan 0.000 0.494 33 G N 0.280 108.836 108.800 -0.407 0.000 2.176 33 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.253 33 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.253 33 G C 0.116 174.858 174.900 -0.262 0.000 0.979 33 G CA 0.396 45.172 45.100 -0.539 0.000 0.641 33 G HN 0.982 nan 8.290 nan 0.000 0.530 34 T N -0.872 113.647 114.554 -0.059 0.000 2.903 34 T HA 0.666 5.016 4.350 -0.001 0.000 0.299 34 T C -0.924 173.909 174.700 0.221 0.000 1.093 34 T CA 0.531 62.715 62.100 0.139 0.000 1.002 34 T CB 1.968 70.865 68.868 0.047 0.000 1.127 34 T HN 0.710 nan 8.240 nan 0.000 0.488 35 S N 3.560 119.390 115.700 0.216 0.000 2.524 35 S HA 0.568 5.037 4.470 -0.001 0.000 0.227 35 S C -2.764 171.887 174.600 0.085 0.000 1.304 35 S CA -0.990 57.306 58.200 0.161 0.000 1.185 35 S CB 0.465 63.784 63.200 0.199 0.000 1.104 35 S HN 0.544 nan 8.310 nan 0.000 0.475 36 P HA 0.206 nan 4.420 nan 0.000 0.276 36 P C 0.848 178.150 177.300 0.004 0.000 1.243 36 P CA -0.563 62.549 63.100 0.020 0.000 0.768 36 P CB 0.824 32.531 31.700 0.012 0.000 0.856 37 L N 3.755 124.983 121.223 0.008 0.000 2.046 37 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 37 L C 1.967 178.844 176.870 0.011 0.000 1.077 37 L CA 2.297 57.138 54.840 0.003 0.000 0.747 37 L CB -1.084 40.975 42.059 0.000 0.000 0.896 37 L HN 0.549 nan 8.230 nan 0.000 0.432 38 G N -1.305 107.510 108.800 0.025 0.000 3.124 38 G HA2 0.413 4.373 3.960 -0.001 0.000 0.212 38 G HA3 0.413 4.373 3.960 -0.001 0.000 0.212 38 G C 0.437 175.391 174.900 0.090 0.000 1.181 38 G CA 0.364 45.496 45.100 0.053 0.000 0.803 38 G HN 0.815 nan 8.290 nan 0.000 0.529 39 G N -1.993 106.824 108.800 0.028 0.000 3.014 39 G HA2 0.520 4.480 3.960 -0.001 0.000 0.683 39 G HA3 0.520 4.480 3.960 -0.001 0.000 0.683 39 G C -0.339 174.455 174.900 -0.177 0.000 1.271 39 G CA -0.313 44.752 45.100 -0.057 0.000 0.843 39 G HN 1.171 nan 8.290 nan 0.000 0.612 40 G N 0.098 108.549 108.800 -0.582 0.000 2.731 40 G HA2 0.811 4.771 3.960 -0.001 0.000 0.298 40 G HA3 0.811 4.771 3.960 -0.001 0.000 0.298 40 G C -1.418 173.125 174.900 -0.596 0.000 1.424 40 G CA -0.677 44.224 45.100 -0.331 0.000 1.029 40 G HN 1.052 nan 8.290 nan 0.000 0.518 41 Y N 0.989 121.462 120.300 0.290 0.000 2.396 41 Y HA 0.528 5.078 4.550 -0.001 0.000 0.332 41 Y C 0.057 176.087 175.900 0.217 0.000 1.034 41 Y CA -0.927 57.286 58.100 0.189 0.000 1.057 41 Y CB 2.155 40.843 38.460 0.379 0.000 1.220 41 Y HN 0.416 nan 8.280 nan 0.000 0.440 42 I N 4.699 125.365 120.570 0.159 0.000 2.359 42 I HA 0.430 4.599 4.170 -0.001 0.000 0.294 42 I C -0.588 175.639 176.117 0.183 0.000 0.987 42 I CA -0.552 60.854 61.300 0.177 0.000 1.225 42 I CB 1.292 39.330 38.000 0.063 0.000 1.366 42 I HN 0.504 nan 8.210 nan 0.000 0.466 43 I N 6.514 127.266 120.570 0.304 0.000 2.389 43 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 43 I C -0.552 175.653 176.117 0.146 0.000 0.999 43 I CA -0.698 60.742 61.300 0.235 0.000 1.129 43 I CB 1.820 39.967 38.000 0.245 0.000 1.288 43 I HN 0.172 nan 8.210 nan 0.000 0.444 44 V N 5.271 125.224 119.914 0.065 0.000 2.348 44 V HA 0.180 4.300 4.120 -0.001 0.000 0.270 44 V C -0.069 176.044 176.094 0.032 0.000 1.037 44 V CA -0.395 61.921 62.300 0.027 0.000 0.872 44 V CB 1.102 32.907 31.823 -0.030 0.000 1.002 44 V HN 0.612 nan 8.190 nan 0.000 0.464 45 D N 4.274 124.698 120.400 0.041 0.000 2.485 45 D HA 0.429 5.069 4.640 -0.001 0.000 0.221 45 D C 1.067 177.377 176.300 0.016 0.000 1.112 45 D CA 1.033 55.049 54.000 0.027 0.000 0.911 45 D CB 1.015 41.840 40.800 0.041 0.000 1.019 45 D HN 0.708 nan 8.370 nan 0.000 0.516 46 G N 5.250 114.054 108.800 0.006 0.000 3.581 46 G HA2 -0.483 3.476 3.960 -0.001 0.000 0.336 46 G HA3 -0.483 3.476 3.960 -0.001 0.000 0.336 46 G C 1.030 175.935 174.900 0.008 0.000 1.259 46 G CA 0.933 46.036 45.100 0.004 0.000 1.001 46 G HN 0.533 nan 8.290 nan 0.000 0.662 47 D N 0.819 121.225 120.400 0.010 0.000 2.084 47 D HA 0.280 4.920 4.640 -0.001 0.000 0.196 47 D C 1.421 177.729 176.300 0.014 0.000 0.985 47 D CA 1.542 55.549 54.000 0.012 0.000 0.826 47 D CB 0.148 40.954 40.800 0.011 0.000 0.978 47 D HN 0.486 nan 8.370 nan 0.000 0.456 48 E N -0.872 119.338 120.200 0.016 0.000 2.446 48 E HA 0.720 5.070 4.350 -0.001 0.000 0.267 48 E C -1.416 175.198 176.600 0.022 0.000 0.955 48 E CA -0.979 55.431 56.400 0.016 0.000 0.842 48 E CB 2.258 31.967 29.700 0.015 0.000 1.504 48 E HN 0.054 nan 8.360 nan 0.000 0.438 49 A N 0.105 122.938 122.820 0.022 0.000 2.380 49 A HA 0.693 5.012 4.320 -0.001 0.000 0.315 49 A C -0.617 176.987 177.584 0.033 0.000 1.101 49 A CA -0.365 51.692 52.037 0.033 0.000 0.771 49 A CB 1.775 20.783 19.000 0.014 0.000 1.287 49 A HN 0.367 nan 8.150 nan 0.000 0.436 50 T N 0.556 115.145 114.554 0.058 0.000 2.909 50 T HA 0.539 4.889 4.350 -0.001 0.000 0.299 50 T C -1.476 173.213 174.700 -0.017 0.000 1.073 50 T CA -0.417 61.667 62.100 -0.027 0.000 0.999 50 T CB 0.979 69.778 68.868 -0.114 0.000 1.098 50 T HN 1.069 nan 8.240 nan 0.000 0.477 51 L N 4.905 126.075 121.223 -0.088 0.000 2.275 51 L HA 0.636 4.976 4.340 -0.001 0.000 0.288 51 L C -1.666 175.175 176.870 -0.047 0.000 1.046 51 L CA -0.437 54.416 54.840 0.023 0.000 0.805 51 L CB 0.386 42.465 42.059 0.033 0.000 1.193 51 L HN 0.703 nan 8.230 nan 0.000 0.426 52 Y N 4.805 125.284 120.300 0.298 0.000 2.331 52 Y HA 0.620 5.170 4.550 -0.001 0.000 0.338 52 Y C 0.037 176.269 175.900 0.554 0.000 0.992 52 Y CA -0.626 57.745 58.100 0.452 0.000 1.121 52 Y CB 1.764 40.540 38.460 0.526 0.000 1.184 52 Y HN 0.497 nan 8.280 nan 0.000 0.469 53 V N 1.530 121.658 119.914 0.356 0.000 3.007 53 V HA 0.747 4.867 4.120 -0.001 0.000 0.311 53 V C -2.905 172.734 176.094 -0.760 0.000 1.120 53 V CA -3.157 59.157 62.300 0.023 0.000 0.980 53 V CB 2.205 34.068 31.823 0.066 0.000 1.033 53 V HN 0.449 nan 8.190 nan 0.000 0.429 54 P HA 0.166 nan 4.420 nan 0.000 0.272 54 P C 0.594 177.724 177.300 -0.282 0.000 1.230 54 P CA 0.118 62.809 63.100 -0.682 0.000 0.788 54 P CB 0.651 32.253 31.700 -0.162 0.000 0.949 55 E N 1.562 121.645 120.200 -0.196 0.000 2.204 55 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 55 E C 1.727 178.333 176.600 0.011 0.000 0.990 55 E CA 0.904 57.255 56.400 -0.081 0.000 0.821 55 E CB -0.842 28.808 29.700 -0.082 0.000 0.750 55 E HN 0.452 nan 8.360 nan 0.000 0.477 56 L N -0.601 120.623 121.223 0.001 0.000 2.376 56 L HA 0.047 4.387 4.340 -0.001 0.000 0.219 56 L C 1.527 178.417 176.870 0.033 0.000 1.133 56 L CA 1.233 56.088 54.840 0.024 0.000 0.816 56 L CB 0.140 42.213 42.059 0.024 0.000 0.933 56 L HN -0.113 nan 8.230 nan 0.000 0.449 57 E N -1.205 119.014 120.200 0.032 0.000 2.498 57 E HA -0.038 4.311 4.350 -0.001 0.000 0.203 57 E C 1.277 177.912 176.600 0.058 0.000 1.013 57 E CA -0.003 56.417 56.400 0.034 0.000 0.927 57 E CB -0.018 29.696 29.700 0.023 0.000 1.012 57 E HN 0.546 nan 8.360 nan 0.000 0.482 58 Y N 2.997 123.265 120.300 -0.053 0.000 2.070 58 Y HA -0.241 4.309 4.550 -0.001 0.000 0.280 58 Y C 2.095 177.977 175.900 -0.029 0.000 1.148 58 Y CA 1.866 59.937 58.100 -0.049 0.000 1.125 58 Y CB 0.125 38.553 38.460 -0.053 0.000 0.975 58 Y HN -0.089 nan 8.280 nan 0.000 0.492 59 E N -0.172 119.980 120.200 -0.080 0.000 2.085 59 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 59 E C 2.422 178.936 176.600 -0.144 0.000 0.994 59 E CA 1.597 57.902 56.400 -0.160 0.000 0.801 59 E CB -0.489 29.192 29.700 -0.032 0.000 0.743 59 E HN 0.577 nan 8.360 nan 0.000 0.453 60 M N -0.103 119.451 119.600 -0.076 0.000 2.132 60 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 60 M C 2.231 178.490 176.300 -0.067 0.000 1.065 60 M CA 1.387 56.655 55.300 -0.053 0.000 1.122 60 M CB -0.126 32.463 32.600 -0.018 0.000 1.365 60 M HN 0.062 nan 8.290 nan 0.000 0.411 61 A N -0.206 122.565 122.820 -0.081 0.000 1.969 61 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 61 A C 2.046 179.549 177.584 -0.135 0.000 1.169 61 A CA 1.693 53.684 52.037 -0.077 0.000 0.635 61 A CB -0.543 18.430 19.000 -0.045 0.000 0.810 61 A HN 0.449 nan 8.150 nan 0.000 0.445 62 K N 0.084 120.336 120.400 -0.247 0.000 2.148 62 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 62 K C 1.855 178.357 176.600 -0.163 0.000 1.050 62 K CA 1.565 57.683 56.287 -0.281 0.000 0.942 62 K CB -0.078 32.134 32.500 -0.480 0.000 0.724 62 K HN 0.813 nan 8.250 nan 0.000 0.446 63 E N -0.835 119.289 120.200 -0.126 0.000 2.478 63 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 63 E C 1.261 177.827 176.600 -0.057 0.000 1.045 63 E CA 0.462 56.814 56.400 -0.080 0.000 0.868 63 E CB 0.425 30.087 29.700 -0.064 0.000 0.885 63 E HN 0.260 nan 8.360 nan 0.000 0.505 64 E N 0.714 120.881 120.200 -0.056 0.000 2.367 64 E HA 0.066 4.415 4.350 -0.001 0.000 0.204 64 E C 0.192 176.761 176.600 -0.051 0.000 0.840 64 E CA -0.065 56.314 56.400 -0.035 0.000 1.051 64 E CB 0.831 30.528 29.700 -0.006 0.000 1.051 64 E HN 0.065 nan 8.360 nan 0.000 0.509 65 S N 0.908 116.572 115.700 -0.059 0.000 2.549 65 S HA 0.068 4.538 4.470 -0.001 0.000 0.279 65 S C 0.770 175.330 174.600 -0.067 0.000 1.321 65 S CA 0.005 58.166 58.200 -0.064 0.000 1.054 65 S CB 0.865 64.033 63.200 -0.054 0.000 0.899 65 S HN 0.060 nan 8.310 nan 0.000 0.497 66 K N 2.421 122.777 120.400 -0.073 0.000 2.418 66 K HA 0.163 4.483 4.320 -0.001 0.000 0.195 66 K C -0.159 176.413 176.600 -0.047 0.000 1.035 66 K CA 0.164 56.413 56.287 -0.064 0.000 1.003 66 K CB 0.062 32.515 32.500 -0.078 0.000 0.793 66 K HN 0.403 nan 8.250 nan 0.000 0.494 67 L N 1.108 122.306 121.223 -0.042 0.000 2.379 67 L HA 0.285 4.624 4.340 -0.001 0.000 0.269 67 L C -2.339 174.507 176.870 -0.040 0.000 1.084 67 L CA -2.522 52.300 54.840 -0.030 0.000 0.802 67 L CB 0.705 42.755 42.059 -0.014 0.000 1.175 67 L HN -0.163 nan 8.230 nan 0.000 0.448 68 P HA 0.088 nan 4.420 nan 0.000 0.264 68 P C -1.149 176.107 177.300 -0.073 0.000 1.193 68 P CA -0.035 63.036 63.100 -0.048 0.000 0.763 68 P CB 0.402 32.076 31.700 -0.044 0.000 0.810 69 V N 4.782 124.668 119.914 -0.047 0.000 2.398 69 V HA 0.448 4.567 4.120 -0.001 0.000 0.286 69 V C 0.266 176.403 176.094 0.073 0.000 1.026 69 V CA -0.698 61.590 62.300 -0.019 0.000 0.868 69 V CB 1.768 33.574 31.823 -0.028 0.000 0.982 69 V HN 0.405 nan 8.190 nan 0.000 0.443 70 V N 5.051 124.943 119.914 -0.038 0.000 2.540 70 V HA 0.689 4.809 4.120 -0.001 0.000 0.302 70 V C -0.210 175.936 176.094 0.086 0.000 1.035 70 V CA -0.733 61.573 62.300 0.011 0.000 0.873 70 V CB 1.773 33.538 31.823 -0.096 0.000 0.992 70 V HN 1.005 nan 8.190 nan 0.000 0.428 71 K N 5.407 125.779 120.400 -0.048 0.000 2.144 71 K HA 0.678 4.998 4.320 -0.001 0.000 0.270 71 K C -0.945 175.660 176.600 0.008 0.000 1.005 71 K CA -0.476 55.726 56.287 -0.142 0.000 0.932 71 K CB 1.435 33.664 32.500 -0.451 0.000 1.021 71 K HN 0.754 nan 8.250 nan 0.000 0.462 72 F N -0.485 119.521 119.950 0.093 0.000 2.532 72 F HA 0.504 5.030 4.527 -0.001 0.000 0.321 72 F C 0.689 176.524 175.800 0.058 0.000 1.089 72 F CA -1.375 56.667 58.000 0.070 0.000 0.926 72 F CB 1.926 40.972 39.000 0.076 0.000 1.168 72 F HN 0.551 nan 8.300 nan 0.000 0.459 73 K N 1.059 121.602 120.400 0.239 0.000 2.098 73 K HA 0.185 4.505 4.320 -0.001 0.000 0.203 73 K C -0.213 176.549 176.600 0.270 0.000 1.051 73 K CA 1.050 57.437 56.287 0.167 0.000 0.957 73 K CB 0.231 32.789 32.500 0.095 0.000 0.738 73 K HN 0.687 nan 8.250 nan 0.000 0.447 74 K N -0.640 119.939 120.400 0.298 0.000 2.259 74 K HA 0.157 4.477 4.320 -0.001 0.000 0.252 74 K C -0.225 176.471 176.600 0.159 0.000 0.936 74 K CA -0.539 55.896 56.287 0.245 0.000 0.810 74 K CB 1.321 33.892 32.500 0.118 0.000 1.143 74 K HN -0.131 nan 8.250 nan 0.000 0.427 75 F N 2.200 122.093 119.950 -0.096 0.000 2.269 75 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 75 F C 1.120 176.576 175.800 -0.572 0.000 1.082 75 F CA 1.703 59.348 58.000 -0.592 0.000 1.360 75 F CB 0.233 38.987 39.000 -0.410 0.000 1.041 75 F HN 0.658 nan 8.300 nan 0.000 0.512 76 D N 0.536 120.839 120.400 -0.162 0.000 2.357 76 D HA -0.201 4.439 4.640 -0.001 0.000 0.216 76 D C 1.909 178.073 176.300 -0.227 0.000 0.973 76 D CA 1.155 55.108 54.000 -0.078 0.000 0.912 76 D CB -0.320 40.530 40.800 0.084 0.000 0.900 76 D HN 0.526 nan 8.370 nan 0.000 0.501 77 E N 0.021 120.010 120.200 -0.351 0.000 2.152 77 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 77 E C 2.105 178.436 176.600 -0.448 0.000 0.983 77 E CA 0.026 56.253 56.400 -0.288 0.000 0.818 77 E CB 0.106 29.708 29.700 -0.164 0.000 0.758 77 E HN 0.278 nan 8.360 nan 0.000 0.467 78 I N 0.446 120.506 120.570 -0.850 0.000 2.394 78 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 78 I C 1.300 177.049 176.117 -0.615 0.000 1.136 78 I CA 1.336 62.083 61.300 -0.923 0.000 1.425 78 I CB -0.053 37.096 38.000 -1.418 0.000 1.079 78 I HN 0.137 nan 8.210 nan 0.000 0.425 79 Y N 1.392 121.470 120.300 -0.369 0.000 2.333 79 Y HA -0.160 4.389 4.550 -0.001 0.000 0.290 79 Y C 2.627 178.440 175.900 -0.146 0.000 1.144 79 Y CA 0.853 58.842 58.100 -0.184 0.000 1.228 79 Y CB -0.666 37.701 38.460 -0.156 0.000 0.985 79 Y HN 0.204 nan 8.280 nan 0.000 0.542 80 E N 0.131 120.307 120.200 -0.040 0.000 2.107 80 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 80 E C 2.288 178.847 176.600 -0.068 0.000 0.982 80 E CA 1.189 57.563 56.400 -0.043 0.000 0.809 80 E CB -0.436 29.235 29.700 -0.047 0.000 0.756 80 E HN 0.649 nan 8.360 nan 0.000 0.459 81 I N -1.128 119.366 120.570 -0.127 0.000 2.546 81 I HA -0.136 4.034 4.170 -0.001 0.000 0.255 81 I C 1.784 177.837 176.117 -0.107 0.000 1.163 81 I CA 1.247 62.478 61.300 -0.115 0.000 1.457 81 I CB -0.049 37.854 38.000 -0.161 0.000 1.092 81 I HN -0.078 nan 8.210 nan 0.000 0.434 82 L N 0.799 121.945 121.223 -0.129 0.000 2.592 82 L HA 0.214 4.554 4.340 -0.001 0.000 0.227 82 L C 0.959 177.779 176.870 -0.082 0.000 1.127 82 L CA -0.186 54.577 54.840 -0.130 0.000 0.884 82 L CB -0.496 41.431 42.059 -0.220 0.000 1.065 82 L HN 0.140 nan 8.230 nan 0.000 0.457 83 K N 1.442 121.814 120.400 -0.047 0.000 2.524 83 K HA -0.120 4.200 4.320 -0.001 0.000 0.279 83 K C 0.365 176.935 176.600 -0.050 0.000 0.993 83 K CA 0.329 56.597 56.287 -0.033 0.000 1.030 83 K CB 0.226 32.712 32.500 -0.024 0.000 0.891 83 K HN 0.144 nan 8.250 nan 0.000 0.488 84 N N 1.306 119.974 118.700 -0.053 0.000 2.741 84 N HA -0.156 4.584 4.740 -0.001 0.000 0.251 84 N C -1.111 174.351 175.510 -0.081 0.000 1.112 84 N CA 1.358 54.371 53.050 -0.061 0.000 0.750 84 N CB -1.696 36.763 38.487 -0.047 0.000 1.119 84 N HN 0.587 nan 8.380 nan 0.000 0.561 85 T N 0.696 115.186 114.554 -0.106 0.000 2.817 85 T HA 0.056 4.405 4.350 -0.001 0.000 0.295 85 T C 1.606 176.211 174.700 -0.158 0.000 0.958 85 T CA 0.004 62.025 62.100 -0.132 0.000 1.157 85 T CB 1.244 70.010 68.868 -0.170 0.000 0.898 85 T HN 0.123 nan 8.240 nan 0.000 0.536 86 E N 2.284 122.405 120.200 -0.132 0.000 2.016 86 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 86 E C 0.318 176.810 176.600 -0.180 0.000 0.985 86 E CA 0.874 57.193 56.400 -0.135 0.000 0.802 86 E CB 0.235 29.878 29.700 -0.094 0.000 0.762 86 E HN 0.470 nan 8.360 nan 0.000 0.448 87 T N 1.511 115.971 114.554 -0.158 0.000 2.791 87 T HA 0.390 4.739 4.350 -0.001 0.000 0.288 87 T C -0.810 173.794 174.700 -0.159 0.000 0.999 87 T CA -0.486 61.515 62.100 -0.165 0.000 0.952 87 T CB 1.295 70.105 68.868 -0.097 0.000 0.938 87 T HN -0.079 nan 8.240 nan 0.000 0.444 88 L N 3.840 124.927 121.223 -0.227 0.000 2.265 88 L HA 0.696 5.035 4.340 -0.001 0.000 0.289 88 L C 0.573 177.465 176.870 0.037 0.000 1.033 88 L CA -0.054 54.703 54.840 -0.137 0.000 0.814 88 L CB 0.713 42.624 42.059 -0.247 0.000 1.203 88 L HN 0.720 nan 8.230 nan 0.000 0.423 89 G N 6.645 115.483 108.800 0.064 0.000 2.358 89 G HA2 0.500 4.459 3.960 -0.001 0.000 0.273 89 G HA3 0.500 4.459 3.960 -0.001 0.000 0.273 89 G C -0.461 174.544 174.900 0.175 0.000 1.215 89 G CA -0.284 44.895 45.100 0.133 0.000 0.910 89 G HN 0.825 nan 8.290 nan 0.000 0.467 90 I N -1.100 119.603 120.570 0.221 0.000 3.042 90 I HA 0.641 4.811 4.170 -0.001 0.000 0.310 90 I C -0.441 175.790 176.117 0.190 0.000 1.117 90 I CA -1.423 60.025 61.300 0.246 0.000 1.003 90 I CB 2.312 40.502 38.000 0.317 0.000 1.228 90 I HN 0.338 nan 8.210 nan 0.000 0.443 91 E N 1.864 122.175 120.200 0.185 0.000 2.354 91 E HA 0.263 4.613 4.350 -0.001 0.000 0.269 91 E C 1.017 177.710 176.600 0.155 0.000 1.036 91 E CA 0.017 56.510 56.400 0.155 0.000 0.876 91 E CB 1.311 31.102 29.700 0.151 0.000 1.009 91 E HN 0.879 nan 8.360 nan 0.000 0.416 92 G N 1.677 110.562 108.800 0.141 0.000 2.470 92 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 92 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 92 G C 1.380 176.351 174.900 0.119 0.000 1.121 92 G CA 1.276 46.453 45.100 0.128 0.000 0.766 92 G HN 0.625 nan 8.290 nan 0.000 0.553 93 T N -1.130 113.501 114.554 0.128 0.000 3.088 93 T HA 0.241 4.591 4.350 -0.001 0.000 0.259 93 T C 1.208 175.980 174.700 0.120 0.000 1.122 93 T CA -0.321 61.846 62.100 0.111 0.000 1.095 93 T CB 0.043 68.975 68.868 0.106 0.000 0.930 93 T HN 0.089 nan 8.240 nan 0.000 0.508 94 L N 3.882 125.195 121.223 0.151 0.000 2.578 94 L HA 0.088 4.428 4.340 -0.001 0.000 0.279 94 L C 0.868 177.815 176.870 0.128 0.000 1.227 94 L CA -0.052 54.898 54.840 0.183 0.000 0.900 94 L CB 0.325 42.534 42.059 0.249 0.000 1.144 94 L HN 0.503 nan 8.230 nan 0.000 0.496 95 S N 3.865 119.636 115.700 0.118 0.000 2.572 95 S HA -0.087 4.383 4.470 -0.001 0.000 0.279 95 S C 0.873 175.516 174.600 0.071 0.000 1.341 95 S CA -0.209 58.044 58.200 0.089 0.000 1.043 95 S CB 0.590 63.829 63.200 0.066 0.000 0.887 95 S HN 0.614 nan 8.310 nan 0.000 0.516 96 Y N 3.358 123.639 120.300 -0.030 0.000 2.165 96 Y HA -0.147 4.403 4.550 -0.001 0.000 0.286 96 Y C 2.497 178.353 175.900 -0.073 0.000 1.155 96 Y CA 2.218 60.284 58.100 -0.057 0.000 1.164 96 Y CB -0.897 37.537 38.460 -0.042 0.000 0.978 96 Y HN 0.775 nan 8.280 nan 0.000 0.513 97 S N -0.064 115.592 115.700 -0.072 0.000 2.365 97 S HA -0.235 4.235 4.470 -0.001 0.000 0.225 97 S C 1.988 176.436 174.600 -0.254 0.000 1.039 97 S CA 1.718 59.817 58.200 -0.170 0.000 1.033 97 S CB -0.350 62.815 63.200 -0.058 0.000 0.887 97 S HN 0.449 nan 8.310 nan 0.000 0.447 98 M N 0.731 120.211 119.600 -0.200 0.000 2.132 98 M HA -0.039 4.440 4.480 -0.001 0.000 0.263 98 M C 2.208 178.269 176.300 -0.398 0.000 1.065 98 M CA 1.108 56.224 55.300 -0.308 0.000 1.122 98 M CB -1.432 31.082 32.600 -0.144 0.000 1.365 98 M HN 0.184 nan 8.290 nan 0.000 0.411 99 V N 0.350 120.112 119.914 -0.253 0.000 2.287 99 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 99 V C 2.438 178.369 176.094 -0.272 0.000 1.053 99 V CA 1.648 63.756 62.300 -0.319 0.000 1.027 99 V CB -0.710 30.820 31.823 -0.489 0.000 0.646 99 V HN 0.391 nan 8.190 nan 0.000 0.447 100 E N 0.280 120.227 120.200 -0.421 0.000 2.110 100 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 100 E C 2.118 178.566 176.600 -0.254 0.000 0.988 100 E CA 1.096 57.276 56.400 -0.366 0.000 0.804 100 E CB -0.477 28.890 29.700 -0.555 0.000 0.745 100 E HN 0.577 nan 8.360 nan 0.000 0.458 101 N N 0.242 118.740 118.700 -0.337 0.000 2.166 101 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 101 N C 1.671 176.936 175.510 -0.409 0.000 1.019 101 N CA 0.699 53.468 53.050 -0.467 0.000 0.856 101 N CB -0.413 37.741 38.487 -0.555 0.000 0.993 101 N HN 0.115 nan 8.380 nan 0.000 0.426 102 F N 1.554 121.462 119.950 -0.070 0.000 2.171 102 F HA 0.000 4.527 4.527 -0.001 0.000 0.300 102 F C 2.262 178.102 175.800 0.066 0.000 1.090 102 F CA 0.781 58.821 58.000 0.067 0.000 1.293 102 F CB -0.344 38.815 39.000 0.266 0.000 1.013 102 F HN -0.006 nan 8.300 nan 0.000 0.486 103 K N -0.182 120.387 120.400 0.282 0.000 2.062 103 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 103 K C 2.125 178.739 176.600 0.024 0.000 1.051 103 K CA 1.266 57.655 56.287 0.170 0.000 0.941 103 K CB -0.099 32.509 32.500 0.179 0.000 0.719 103 K HN 0.256 nan 8.250 nan 0.000 0.440 104 E N 0.270 120.436 120.200 -0.057 0.000 2.086 104 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 104 E C 1.504 178.025 176.600 -0.133 0.000 0.975 104 E CA 0.896 57.236 56.400 -0.101 0.000 0.813 104 E CB 0.389 30.006 29.700 -0.137 0.000 0.768 104 E HN 0.114 nan 8.360 nan 0.000 0.457 105 K N -0.670 119.597 120.400 -0.221 0.000 2.308 105 K HA 0.145 4.464 4.320 -0.001 0.000 0.197 105 K C 1.679 178.216 176.600 -0.105 0.000 1.049 105 K CA 0.492 56.629 56.287 -0.251 0.000 0.991 105 K CB 0.517 32.663 32.500 -0.590 0.000 0.836 105 K HN -0.140 nan 8.250 nan 0.000 0.500 106 S N 0.899 116.586 115.700 -0.022 0.000 2.539 106 S HA 0.053 4.522 4.470 -0.001 0.000 0.221 106 S C -0.303 174.297 174.600 0.000 0.000 0.987 106 S CA -0.240 57.989 58.200 0.049 0.000 0.929 106 S CB 0.167 63.472 63.200 0.174 0.000 0.832 106 S HN 0.277 nan 8.310 nan 0.000 0.492 107 N N 1.291 119.984 118.700 -0.012 0.000 2.725 107 N HA -0.127 4.613 4.740 -0.001 0.000 0.251 107 N C -0.512 174.962 175.510 -0.059 0.000 1.031 107 N CA 0.316 53.349 53.050 -0.030 0.000 0.720 107 N CB -2.007 36.458 38.487 -0.037 0.000 0.930 107 N HN 0.238 nan 8.380 nan 0.000 0.543 108 V N 0.282 120.156 119.914 -0.068 0.000 2.572 108 V HA 0.019 4.138 4.120 -0.001 0.000 0.291 108 V C 1.612 177.550 176.094 -0.260 0.000 1.039 108 V CA 0.213 62.380 62.300 -0.222 0.000 1.055 108 V CB 1.474 33.075 31.823 -0.369 0.000 0.969 108 V HN 0.196 nan 8.190 nan 0.000 0.482 109 K N 2.315 122.553 120.400 -0.271 0.000 2.242 109 K HA 0.111 4.430 4.320 -0.001 0.000 0.200 109 K C 0.514 176.989 176.600 -0.208 0.000 1.050 109 K CA 0.625 56.803 56.287 -0.182 0.000 0.981 109 K CB 0.275 32.700 32.500 -0.125 0.000 0.795 109 K HN 0.937 nan 8.250 nan 0.000 0.477 110 E N -1.100 118.887 120.200 -0.355 0.000 2.412 110 E HA 0.355 4.705 4.350 -0.001 0.000 0.279 110 E C -1.240 175.070 176.600 -0.483 0.000 0.984 110 E CA -0.859 55.374 56.400 -0.278 0.000 0.788 110 E CB 1.178 30.821 29.700 -0.096 0.000 1.277 110 E HN -0.204 nan 8.360 nan 0.000 0.455 111 F N 0.634 120.602 119.950 0.029 0.000 2.520 111 F HA 0.532 5.059 4.527 -0.000 0.000 0.322 111 F C 0.128 175.960 175.800 0.053 0.000 1.103 111 F CA -0.818 57.208 58.000 0.043 0.000 0.926 111 F CB 2.206 41.248 39.000 0.070 0.000 1.154 111 F HN 0.163 nan 8.300 nan 0.000 0.453 112 K N 2.623 123.161 120.400 0.230 0.000 2.397 112 K HA 0.342 4.662 4.320 -0.001 0.000 0.253 112 K C -0.881 175.841 176.600 0.204 0.000 0.932 112 K CA -1.043 55.351 56.287 0.178 0.000 0.795 112 K CB 2.540 35.109 32.500 0.115 0.000 1.159 112 K HN 0.546 nan 8.250 nan 0.000 0.424 113 K N 2.609 123.122 120.400 0.189 0.000 2.383 113 K HA 0.104 4.423 4.320 -0.001 0.000 0.286 113 K C 0.707 177.418 176.600 0.186 0.000 1.051 113 K CA -0.039 56.350 56.287 0.171 0.000 0.974 113 K CB 0.635 33.217 32.500 0.137 0.000 0.968 113 K HN 0.453 nan 8.250 nan 0.000 0.475 114 I N 3.156 123.808 120.570 0.136 0.000 3.810 114 I HA -0.082 4.088 4.170 -0.001 0.000 0.322 114 I C 0.651 176.694 176.117 -0.122 0.000 1.288 114 I CA 0.403 61.731 61.300 0.047 0.000 1.143 114 I CB -0.075 37.966 38.000 0.067 0.000 1.012 114 I HN 0.541 nan 8.210 nan 0.000 0.423 115 D N 0.779 121.144 120.400 -0.058 0.000 2.123 115 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 115 D C 1.638 177.757 176.300 -0.302 0.000 0.992 115 D CA 1.251 55.181 54.000 -0.116 0.000 0.833 115 D CB -0.092 40.692 40.800 -0.027 0.000 0.954 115 D HN 0.318 nan 8.370 nan 0.000 0.455 116 D N -0.127 120.092 120.400 -0.302 0.000 2.123 116 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 116 D C 2.028 178.059 176.300 -0.449 0.000 0.992 116 D CA 0.399 54.193 54.000 -0.344 0.000 0.833 116 D CB -0.153 40.551 40.800 -0.160 0.000 0.954 116 D HN 0.023 nan 8.370 nan 0.000 0.455 117 V N 0.067 119.563 119.914 -0.697 0.000 2.591 117 V HA -0.097 4.023 4.120 -0.001 0.000 0.249 117 V C 2.146 178.104 176.094 -0.227 0.000 1.053 117 V CA 0.883 62.862 62.300 -0.535 0.000 1.068 117 V CB -0.142 31.197 31.823 -0.807 0.000 0.689 117 V HN 0.178 nan 8.190 nan 0.000 0.462 118 I N 0.043 120.497 120.570 -0.193 0.000 2.252 118 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 118 I C 2.509 178.514 176.117 -0.186 0.000 1.102 118 I CA 1.925 63.195 61.300 -0.049 0.000 1.385 118 I CB -0.402 37.625 38.000 0.045 0.000 1.064 118 I HN 0.293 nan 8.210 nan 0.000 0.414 119 K N 0.961 121.114 120.400 -0.412 0.000 2.026 119 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 119 K C 1.708 178.135 176.600 -0.288 0.000 1.048 119 K CA 1.922 57.841 56.287 -0.612 0.000 0.929 119 K CB -0.165 31.617 32.500 -1.196 0.000 0.713 119 K HN 0.292 nan 8.250 nan 0.000 0.439 120 D N 0.374 120.633 120.400 -0.235 0.000 2.178 120 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 120 D C 1.949 178.226 176.300 -0.037 0.000 0.974 120 D CA 0.802 54.733 54.000 -0.114 0.000 0.841 120 D CB 0.201 40.944 40.800 -0.096 0.000 0.953 120 D HN 0.145 nan 8.370 nan 0.000 0.478 121 L N 0.696 121.905 121.223 -0.023 0.000 2.068 121 L HA -0.033 4.307 4.340 -0.001 0.000 0.204 121 L C 2.408 179.306 176.870 0.046 0.000 1.076 121 L CA 1.380 56.263 54.840 0.073 0.000 0.753 121 L CB -0.376 41.798 42.059 0.192 0.000 0.910 121 L HN -0.161 nan 8.230 nan 0.000 0.439 122 R N -1.028 119.394 120.500 -0.130 0.000 2.193 122 R HA 0.002 4.341 4.340 -0.001 0.000 0.213 122 R C 2.232 178.540 176.300 0.013 0.000 1.055 122 R CA 0.679 56.658 56.100 -0.202 0.000 0.995 122 R CB -0.259 29.834 30.300 -0.346 0.000 0.893 122 R HN 0.284 nan 8.270 nan 0.000 0.459 123 I N 0.921 121.519 120.570 0.046 0.000 2.454 123 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 123 I C -0.016 176.148 176.117 0.077 0.000 1.156 123 I CA 0.949 62.303 61.300 0.091 0.000 1.433 123 I CB 0.385 38.432 38.000 0.077 0.000 1.082 123 I HN -0.040 nan 8.210 nan 0.000 0.432 124 I N 2.024 122.634 120.570 0.067 0.000 2.328 124 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 124 I C -0.122 176.044 176.117 0.083 0.000 1.012 124 I CA -0.477 60.862 61.300 0.066 0.000 1.195 124 I CB 0.803 38.835 38.000 0.053 0.000 1.350 124 I HN -0.048 nan 8.210 nan 0.000 0.464 125 K N 4.172 124.614 120.400 0.071 0.000 2.172 125 K HA 0.355 4.674 4.320 -0.001 0.000 0.276 125 K C 0.603 177.222 176.600 0.032 0.000 1.013 125 K CA -0.341 55.986 56.287 0.065 0.000 0.913 125 K CB 1.021 33.547 32.500 0.043 0.000 1.055 125 K HN 0.732 nan 8.250 nan 0.000 0.461 126 T N -0.356 114.213 114.554 0.024 0.000 2.788 126 T HA 0.142 4.492 4.350 -0.001 0.000 0.287 126 T C 1.123 175.807 174.700 -0.025 0.000 1.007 126 T CA -0.538 61.561 62.100 -0.001 0.000 1.005 126 T CB 0.671 69.535 68.868 -0.007 0.000 1.012 126 T HN 0.358 nan 8.240 nan 0.000 0.530 127 K N 0.384 120.771 120.400 -0.023 0.000 2.103 127 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 127 K C 2.322 178.896 176.600 -0.042 0.000 1.048 127 K CA 1.539 57.810 56.287 -0.027 0.000 0.930 127 K CB -0.347 32.143 32.500 -0.018 0.000 0.716 127 K HN 0.735 nan 8.250 nan 0.000 0.444 128 E N 0.098 120.270 120.200 -0.047 0.000 2.106 128 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 128 E C 1.713 178.243 176.600 -0.117 0.000 0.984 128 E CA 1.221 57.587 56.400 -0.056 0.000 0.806 128 E CB 0.069 29.744 29.700 -0.041 0.000 0.750 128 E HN 0.342 nan 8.360 nan 0.000 0.458 129 E N 0.103 120.200 120.200 -0.173 0.000 2.072 129 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 129 E C 2.058 178.466 176.600 -0.321 0.000 0.982 129 E CA 0.748 56.906 56.400 -0.404 0.000 0.803 129 E CB -0.062 29.444 29.700 -0.325 0.000 0.755 129 E HN 0.257 nan 8.360 nan 0.000 0.453 130 I N 1.467 121.947 120.570 -0.150 0.000 2.226 130 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 130 I C 2.241 178.320 176.117 -0.065 0.000 1.100 130 I CA 1.242 62.492 61.300 -0.084 0.000 1.374 130 I CB -0.198 37.776 38.000 -0.043 0.000 1.057 130 I HN 0.091 nan 8.210 nan 0.000 0.413 131 E N 0.743 120.908 120.200 -0.059 0.000 2.085 131 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 131 E C 2.285 178.885 176.600 -0.000 0.000 0.994 131 E CA 1.378 57.762 56.400 -0.026 0.000 0.801 131 E CB -0.112 29.580 29.700 -0.013 0.000 0.743 131 E HN 0.520 nan 8.360 nan 0.000 0.453 132 I N 0.632 121.196 120.570 -0.011 0.000 2.252 132 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 132 I C 2.286 178.476 176.117 0.122 0.000 1.102 132 I CA 0.895 62.260 61.300 0.108 0.000 1.385 132 I CB -0.166 37.874 38.000 0.068 0.000 1.064 132 I HN 0.066 nan 8.210 nan 0.000 0.414 133 I N 0.644 121.226 120.570 0.019 0.000 2.226 133 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 133 I C 2.475 178.610 176.117 0.031 0.000 1.100 133 I CA 1.480 62.818 61.300 0.064 0.000 1.374 133 I CB -0.376 37.646 38.000 0.036 0.000 1.057 133 I HN 0.220 nan 8.210 nan 0.000 0.413 134 E N 0.533 120.732 120.200 -0.003 0.000 2.085 134 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 134 E C 2.080 178.646 176.600 -0.057 0.000 0.994 134 E CA 1.269 57.655 56.400 -0.023 0.000 0.801 134 E CB -0.036 29.648 29.700 -0.026 0.000 0.743 134 E HN 0.233 nan 8.360 nan 0.000 0.453 135 K N 0.856 121.204 120.400 -0.086 0.000 2.097 135 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 135 K C 1.822 178.247 176.600 -0.293 0.000 1.050 135 K CA 1.232 57.376 56.287 -0.238 0.000 0.938 135 K CB -0.209 32.065 32.500 -0.377 0.000 0.718 135 K HN 0.088 nan 8.250 nan 0.000 0.442 136 A N -0.081 122.659 122.820 -0.134 0.000 1.930 136 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 136 A C 2.394 179.957 177.584 -0.036 0.000 1.175 136 A CA 1.644 53.658 52.037 -0.037 0.000 0.627 136 A CB -1.038 18.041 19.000 0.130 0.000 0.815 136 A HN 0.513 nan 8.150 nan 0.000 0.443 137 C N -0.880 118.405 119.300 -0.025 0.000 2.435 137 C HA -0.052 4.408 4.460 -0.001 0.000 0.279 137 C C 2.603 177.567 174.990 -0.044 0.000 1.321 137 C CA 1.099 60.105 59.018 -0.019 0.000 1.752 137 C CB -1.051 26.684 27.740 -0.009 0.000 1.959 137 C HN 0.759 nan 8.230 nan 0.000 0.500 138 E N 0.702 120.857 120.200 -0.076 0.000 2.072 138 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 138 E C 1.927 178.474 176.600 -0.089 0.000 0.985 138 E CA 1.126 57.476 56.400 -0.084 0.000 0.801 138 E CB -0.093 29.543 29.700 -0.108 0.000 0.750 138 E HN 0.622 nan 8.360 nan 0.000 0.452 139 I N 0.941 121.441 120.570 -0.116 0.000 2.252 139 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 139 I C 2.549 178.625 176.117 -0.068 0.000 1.102 139 I CA 1.071 62.309 61.300 -0.102 0.000 1.385 139 I CB -0.249 37.678 38.000 -0.122 0.000 1.064 139 I HN 0.149 nan 8.210 nan 0.000 0.414 140 A N 0.202 122.990 122.820 -0.053 0.000 1.933 140 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 140 A C 1.982 179.546 177.584 -0.033 0.000 1.175 140 A CA 1.947 53.961 52.037 -0.038 0.000 0.628 140 A CB -0.562 18.429 19.000 -0.014 0.000 0.814 140 A HN 0.341 nan 8.150 nan 0.000 0.444 141 D N -0.176 120.204 120.400 -0.034 0.000 2.097 141 D HA -0.132 4.508 4.640 -0.001 0.000 0.195 141 D C 1.934 178.215 176.300 -0.031 0.000 0.989 141 D CA 1.434 55.416 54.000 -0.029 0.000 0.827 141 D CB -0.235 40.546 40.800 -0.031 0.000 0.966 141 D HN 0.478 nan 8.370 nan 0.000 0.456 142 K N 0.477 120.854 120.400 -0.040 0.000 2.097 142 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 142 K C 2.098 178.678 176.600 -0.033 0.000 1.049 142 K CA 1.078 57.343 56.287 -0.037 0.000 0.933 142 K CB -0.031 32.440 32.500 -0.047 0.000 0.717 142 K HN 0.015 nan 8.250 nan 0.000 0.442 143 A N 0.738 123.535 122.820 -0.038 0.000 1.898 143 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 143 A C 2.314 179.881 177.584 -0.029 0.000 1.181 143 A CA 1.194 53.209 52.037 -0.036 0.000 0.620 143 A CB -0.565 18.404 19.000 -0.051 0.000 0.819 143 A HN 0.087 nan 8.150 nan 0.000 0.442 144 V N 0.007 119.905 119.914 -0.027 0.000 2.358 144 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 144 V C 2.648 178.732 176.094 -0.015 0.000 1.047 144 V CA 1.947 64.235 62.300 -0.019 0.000 1.035 144 V CB -0.489 31.326 31.823 -0.014 0.000 0.658 144 V HN 0.504 nan 8.190 nan 0.000 0.452 145 M N -0.574 119.016 119.600 -0.016 0.000 2.175 145 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 145 M C 2.367 178.661 176.300 -0.011 0.000 1.063 145 M CA 2.052 57.343 55.300 -0.014 0.000 1.119 145 M CB -1.355 31.236 32.600 -0.016 0.000 1.377 145 M HN 0.409 nan 8.290 nan 0.000 0.415 146 A N 0.122 122.936 122.820 -0.011 0.000 1.930 146 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 146 A C 2.423 180.005 177.584 -0.003 0.000 1.175 146 A CA 1.809 53.843 52.037 -0.004 0.000 0.627 146 A CB -0.748 18.252 19.000 -0.000 0.000 0.815 146 A HN 0.462 nan 8.150 nan 0.000 0.443 147 A N 0.045 122.860 122.820 -0.008 0.000 1.902 147 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 147 A C 2.082 179.662 177.584 -0.007 0.000 1.181 147 A CA 1.511 53.544 52.037 -0.008 0.000 0.623 147 A CB -0.598 18.395 19.000 -0.012 0.000 0.818 147 A HN 0.471 nan 8.150 nan 0.000 0.443 148 I N -0.777 119.788 120.570 -0.008 0.000 2.226 148 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 148 I C 2.444 178.557 176.117 -0.006 0.000 1.100 148 I CA 1.759 63.055 61.300 -0.008 0.000 1.374 148 I CB -0.185 37.810 38.000 -0.009 0.000 1.057 148 I HN 0.326 nan 8.210 nan 0.000 0.413 149 E N 0.440 120.637 120.200 -0.006 0.000 2.274 149 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 149 E C 1.823 178.421 176.600 -0.004 0.000 0.996 149 E CA 0.834 57.232 56.400 -0.005 0.000 0.840 149 E CB 0.150 29.848 29.700 -0.004 0.000 0.772 149 E HN 0.304 nan 8.360 nan 0.000 0.491 150 E N -0.724 119.474 120.200 -0.003 0.000 2.415 150 E HA 0.169 4.518 4.350 -0.001 0.000 0.197 150 E C -0.238 176.359 176.600 -0.004 0.000 1.007 150 E CA -0.049 56.349 56.400 -0.003 0.000 0.890 150 E CB 0.294 29.993 29.700 -0.002 0.000 0.891 150 E HN 0.172 nan 8.360 nan 0.000 0.496 151 I N 2.119 122.686 120.570 -0.004 0.000 2.494 151 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 151 I C 0.054 176.169 176.117 -0.004 0.000 1.106 151 I CA 0.227 61.525 61.300 -0.004 0.000 1.369 151 I CB 0.447 38.445 38.000 -0.003 0.000 1.410 151 I HN 0.055 nan 8.210 nan 0.000 0.523 152 T N 1.448 116.000 114.554 -0.003 0.000 2.716 152 T HA 0.351 4.701 4.350 -0.001 0.000 0.286 152 T C -0.499 174.200 174.700 -0.002 0.000 1.052 152 T CA -1.032 61.066 62.100 -0.003 0.000 1.024 152 T CB 1.278 70.144 68.868 -0.004 0.000 1.349 152 T HN 0.513 nan 8.240 nan 0.000 0.525 153 E N -0.122 120.077 120.200 -0.002 0.000 2.324 153 E HA 0.407 4.757 4.350 -0.001 0.000 0.271 153 E C 1.243 177.842 176.600 -0.002 0.000 1.028 153 E CA 0.637 57.036 56.400 -0.001 0.000 0.890 153 E CB -0.462 29.238 29.700 -0.001 0.000 1.004 153 E HN 1.145 nan 8.360 nan 0.000 0.431 154 G N 3.968 112.768 108.800 -0.001 0.000 2.217 154 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.246 154 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.246 154 G C 0.290 175.188 174.900 -0.003 0.000 0.990 154 G CA 0.337 45.436 45.100 -0.002 0.000 0.627 154 G HN 0.577 nan 8.290 nan 0.000 0.522 155 K N 1.708 122.106 120.400 -0.003 0.000 2.322 155 K HA 0.481 4.800 4.320 -0.001 0.000 0.283 155 K C 1.042 177.640 176.600 -0.003 0.000 1.042 155 K CA -0.397 55.887 56.287 -0.004 0.000 0.958 155 K CB 0.284 32.781 32.500 -0.005 0.000 0.984 155 K HN 0.429 nan 8.250 nan 0.000 0.473 156 R N 3.248 123.746 120.500 -0.004 0.000 2.490 156 R HA 0.041 4.380 4.340 -0.001 0.000 0.280 156 R C 0.637 176.935 176.300 -0.003 0.000 1.077 156 R CA -0.319 55.779 56.100 -0.003 0.000 1.065 156 R CB 0.532 30.829 30.300 -0.005 0.000 1.003 156 R HN 0.740 nan 8.270 nan 0.000 0.470 157 E N 1.882 122.082 120.200 -0.000 0.000 2.085 157 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 157 E C 1.755 178.353 176.600 -0.005 0.000 0.994 157 E CA 1.226 57.626 56.400 -0.001 0.000 0.801 157 E CB 0.031 29.733 29.700 0.004 0.000 0.743 157 E HN 0.411 nan 8.360 nan 0.000 0.453 158 R N 0.663 121.160 120.500 -0.005 0.000 2.092 158 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 158 R C 2.166 178.460 176.300 -0.011 0.000 1.119 158 R CA 1.034 57.130 56.100 -0.008 0.000 0.970 158 R CB -0.096 30.200 30.300 -0.007 0.000 0.864 158 R HN 0.213 nan 8.270 nan 0.000 0.440 159 E N -0.041 120.152 120.200 -0.012 0.000 2.072 159 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 159 E C 1.923 178.514 176.600 -0.014 0.000 0.985 159 E CA 1.028 57.419 56.400 -0.016 0.000 0.801 159 E CB 0.203 29.893 29.700 -0.016 0.000 0.750 159 E HN 0.037 nan 8.360 nan 0.000 0.452 160 V N 0.866 120.774 119.914 -0.010 0.000 2.358 160 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 160 V C 2.301 178.390 176.094 -0.008 0.000 1.047 160 V CA 1.734 64.029 62.300 -0.008 0.000 1.035 160 V CB -0.777 31.042 31.823 -0.007 0.000 0.658 160 V HN 0.391 nan 8.190 nan 0.000 0.452 161 A N 0.204 123.016 122.820 -0.013 0.000 1.883 161 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 161 A C 2.444 180.020 177.584 -0.013 0.000 1.186 161 A CA 2.353 54.377 52.037 -0.021 0.000 0.624 161 A CB -0.867 18.119 19.000 -0.025 0.000 0.822 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 A N -0.801 122.015 122.820 -0.006 0.000 1.877 162 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 162 A C 2.178 179.784 177.584 0.037 0.000 1.186 162 A CA 1.886 53.926 52.037 0.006 0.000 0.620 162 A CB -0.409 18.585 19.000 -0.010 0.000 0.822 162 A HN 0.334 nan 8.150 nan 0.000 0.443 163 K N -0.211 120.204 120.400 0.025 0.000 2.097 163 K HA -0.057 4.263 4.320 -0.001 0.000 0.206 163 K C 1.984 178.650 176.600 0.109 0.000 1.049 163 K CA 1.368 57.692 56.287 0.061 0.000 0.933 163 K CB -0.547 31.966 32.500 0.021 0.000 0.717 163 K HN 0.309 nan 8.250 nan 0.000 0.442 164 V N 1.266 121.208 119.914 0.046 0.000 2.358 164 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 164 V C 1.996 178.094 176.094 0.006 0.000 1.047 164 V CA 1.647 63.958 62.300 0.018 0.000 1.035 164 V CB -0.274 31.541 31.823 -0.015 0.000 0.658 164 V HN 0.370 nan 8.190 nan 0.000 0.452 165 E N -1.039 119.166 120.200 0.009 0.000 2.150 165 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 165 E C 2.052 178.669 176.600 0.029 0.000 0.985 165 E CA 1.421 57.816 56.400 -0.008 0.000 0.814 165 E CB -0.222 29.467 29.700 -0.018 0.000 0.752 165 E HN 0.766 nan 8.360 nan 0.000 0.466 166 Y N 1.257 121.535 120.300 -0.038 0.000 2.181 166 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 166 Y C 2.063 177.948 175.900 -0.026 0.000 1.146 166 Y CA 1.270 59.353 58.100 -0.029 0.000 1.164 166 Y CB -0.237 38.208 38.460 -0.024 0.000 0.982 166 Y HN -0.004 nan 8.280 nan 0.000 0.515 167 L N -0.372 120.811 121.223 -0.066 0.000 2.046 167 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 167 L C 2.429 179.202 176.870 -0.161 0.000 1.077 167 L CA 1.781 56.536 54.840 -0.142 0.000 0.747 167 L CB -0.354 41.695 42.059 -0.016 0.000 0.896 167 L HN 0.326 nan 8.230 nan 0.000 0.432 168 M N -0.946 118.589 119.600 -0.109 0.000 2.117 168 M HA -0.272 4.207 4.480 -0.001 0.000 0.262 168 M C 2.368 178.609 176.300 -0.099 0.000 1.065 168 M CA 1.827 57.073 55.300 -0.091 0.000 1.114 168 M CB -0.361 32.195 32.600 -0.073 0.000 1.361 168 M HN 0.168 nan 8.290 nan 0.000 0.408 169 K N 0.123 120.446 120.400 -0.129 0.000 2.097 169 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 169 K C 1.917 178.420 176.600 -0.162 0.000 1.050 169 K CA 1.031 57.246 56.287 -0.120 0.000 0.938 169 K CB 0.145 32.580 32.500 -0.109 0.000 0.718 169 K HN 0.159 nan 8.250 nan 0.000 0.442 170 M N 1.137 120.561 119.600 -0.294 0.000 2.358 170 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 170 M C 0.921 177.130 176.300 -0.152 0.000 1.064 170 M CA 1.239 56.368 55.300 -0.284 0.000 1.093 170 M CB -0.625 31.695 32.600 -0.467 0.000 1.401 170 M HN 0.177 nan 8.290 nan 0.000 0.440 171 N N -0.294 118.332 118.700 -0.123 0.000 2.268 171 N HA 0.144 4.883 4.740 -0.001 0.000 0.204 171 N C 1.115 176.610 175.510 -0.024 0.000 1.124 171 N CA 0.759 53.763 53.050 -0.077 0.000 0.838 171 N CB 0.852 39.286 38.487 -0.090 0.000 0.994 171 N HN 0.537 nan 8.380 nan 0.000 0.489 172 G N 0.283 109.092 108.800 0.015 0.000 2.201 172 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.212 172 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.212 172 G C 0.247 175.275 174.900 0.213 0.000 0.994 172 G CA -0.024 45.153 45.100 0.129 0.000 0.644 172 G HN 0.497 nan 8.290 nan 0.000 0.508 173 A N 0.219 123.127 122.820 0.147 0.000 2.462 173 A HA 0.638 4.957 4.320 -0.001 0.000 0.243 173 A C 1.156 178.752 177.584 0.019 0.000 1.076 173 A CA 1.289 53.407 52.037 0.134 0.000 0.773 173 A CB 0.466 19.502 19.000 0.060 0.000 1.010 173 A HN 0.424 nan 8.150 nan 0.000 0.493 174 E N 0.857 121.040 120.200 -0.029 0.000 2.110 174 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 174 E C 0.581 177.140 176.600 -0.069 0.000 0.988 174 E CA 2.049 58.397 56.400 -0.086 0.000 0.804 174 E CB -0.071 29.530 29.700 -0.165 0.000 0.745 174 E HN 0.763 nan 8.360 nan 0.000 0.458 175 K N -3.131 117.235 120.400 -0.058 0.000 2.842 175 K HA 0.340 4.659 4.320 -0.001 0.000 0.293 175 K C -3.028 173.536 176.600 -0.060 0.000 1.068 175 K CA -1.606 54.647 56.287 -0.056 0.000 0.827 175 K CB 0.637 33.101 32.500 -0.059 0.000 1.524 175 K HN -0.332 nan 8.250 nan 0.000 0.368 176 P HA 0.089 nan 4.420 nan 0.000 0.271 176 P C -0.014 177.223 177.300 -0.105 0.000 1.218 176 P CA -0.108 62.913 63.100 -0.132 0.000 0.780 176 P CB 1.041 32.635 31.700 -0.176 0.000 0.901 177 A N 2.880 125.632 122.820 -0.112 0.000 2.015 177 A HA 0.107 4.426 4.320 -0.001 0.000 0.219 177 A C 0.531 178.245 177.584 0.216 0.000 1.163 177 A CA 1.388 53.464 52.037 0.066 0.000 0.646 177 A CB -1.041 18.077 19.000 0.197 0.000 0.806 177 A HN 0.644 nan 8.150 nan 0.000 0.448 178 F N -4.321 115.623 119.950 -0.010 0.000 2.817 178 F HA 0.540 5.067 4.527 -0.001 0.000 0.317 178 F C -1.814 173.970 175.800 -0.027 0.000 1.168 178 F CA -2.263 55.725 58.000 -0.020 0.000 0.911 178 F CB -0.003 38.986 39.000 -0.019 0.000 1.337 178 F HN -0.243 nan 8.300 nan 0.000 0.464 179 D N 1.682 122.170 120.400 0.147 0.000 2.426 179 D HA 0.167 4.806 4.640 -0.001 0.000 0.261 179 D C -0.077 176.232 176.300 0.015 0.000 1.245 179 D CA 0.568 54.594 54.000 0.044 0.000 0.917 179 D CB 0.671 41.515 40.800 0.074 0.000 1.123 179 D HN 0.631 nan 8.370 nan 0.000 0.508 180 T N 3.261 117.735 114.554 -0.134 0.000 2.822 180 T HA 0.041 4.390 4.350 -0.001 0.000 0.288 180 T C 0.901 175.590 174.700 -0.019 0.000 0.991 180 T CA 0.025 62.031 62.100 -0.157 0.000 1.176 180 T CB 0.053 68.833 68.868 -0.147 0.000 0.951 180 T HN 0.195 nan 8.240 nan 0.000 0.526 181 I N 4.919 125.516 120.570 0.044 0.000 2.301 181 I HA 0.331 4.500 4.170 -0.001 0.000 0.292 181 I C 0.091 176.220 176.117 0.020 0.000 1.046 181 I CA 0.044 61.371 61.300 0.046 0.000 1.282 181 I CB 0.441 38.477 38.000 0.060 0.000 1.409 181 I HN 0.511 nan 8.210 nan 0.000 0.484 182 I N 6.783 127.359 120.570 0.009 0.000 2.448 182 I HA 0.527 4.697 4.170 -0.001 0.000 0.281 182 I C -0.308 175.815 176.117 0.010 0.000 1.027 182 I CA -0.270 61.034 61.300 0.007 0.000 1.111 182 I CB 1.533 39.533 38.000 -0.001 0.000 1.236 182 I HN 0.580 nan 8.210 nan 0.000 0.452 183 A N 4.812 127.640 122.820 0.014 0.000 2.332 183 A HA 0.801 5.120 4.320 -0.001 0.000 0.300 183 A C -0.319 177.277 177.584 0.021 0.000 1.153 183 A CA -0.474 51.573 52.037 0.016 0.000 0.764 183 A CB 1.115 20.121 19.000 0.011 0.000 1.174 183 A HN 0.609 nan 8.150 nan 0.000 0.467 184 S N 1.799 117.513 115.700 0.024 0.000 2.532 184 S HA 0.900 5.369 4.470 -0.001 0.000 0.301 184 S C 0.665 175.290 174.600 0.041 0.000 1.083 184 S CA 0.095 58.311 58.200 0.027 0.000 1.025 184 S CB 1.382 64.595 63.200 0.020 0.000 1.056 184 S HN 2.639 nan 8.310 nan 0.000 0.494 185 G N 1.949 110.777 108.800 0.045 0.000 2.531 185 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.274 185 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.274 185 G C 0.441 175.402 174.900 0.102 0.000 1.159 185 G CA 0.767 45.910 45.100 0.072 0.000 0.969 185 G HN 1.157 nan 8.290 nan 0.000 0.554 186 H N 1.671 120.759 119.070 0.029 0.000 2.524 186 H HA 0.198 4.753 4.556 -0.001 0.000 0.282 186 H C 2.733 178.085 175.328 0.040 0.000 1.016 186 H CA 1.698 57.769 56.048 0.038 0.000 1.270 186 H CB -0.001 29.780 29.762 0.033 0.000 1.394 186 H HN 0.400 nan 8.280 nan 0.000 0.568 187 R N -0.489 120.050 120.500 0.064 0.000 2.148 187 R HA -0.080 4.260 4.340 -0.001 0.000 0.227 187 R C 2.304 178.597 176.300 -0.013 0.000 1.103 187 R CA 1.086 57.197 56.100 0.019 0.000 0.983 187 R CB -0.042 30.279 30.300 0.035 0.000 0.874 187 R HN 0.437 nan 8.270 nan 0.000 0.451 188 S N 0.711 116.413 115.700 0.003 0.000 2.419 188 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 188 S C 2.158 176.803 174.600 0.074 0.000 1.016 188 S CA 0.980 59.203 58.200 0.038 0.000 0.974 188 S CB -0.084 63.146 63.200 0.050 0.000 0.786 188 S HN 0.333 nan 8.310 nan 0.000 0.492 189 A N 1.029 123.843 122.820 -0.010 0.000 2.070 189 A HA 0.286 4.605 4.320 -0.001 0.000 0.220 189 A C 0.892 178.393 177.584 -0.139 0.000 1.159 189 A CA 0.537 52.579 52.037 0.008 0.000 0.656 189 A CB -0.592 18.297 19.000 -0.185 0.000 0.800 189 A HN 0.531 nan 8.150 nan 0.000 0.453 190 L N -0.057 121.070 121.223 -0.161 0.000 2.290 190 L HA 0.291 4.631 4.340 -0.001 0.000 0.284 190 L C -1.547 175.155 176.870 -0.280 0.000 1.078 190 L CA -1.490 53.232 54.840 -0.197 0.000 0.815 190 L CB 1.240 43.245 42.059 -0.089 0.000 1.162 190 L HN 0.028 nan 8.230 nan 0.000 0.435 191 P HA -0.104 nan 4.420 nan 0.000 0.214 191 P C 0.529 177.752 177.300 -0.128 0.000 1.162 191 P CA 1.138 64.019 63.100 -0.365 0.000 0.871 191 P CB 0.179 31.671 31.700 -0.347 0.000 0.783 192 H N -0.182 118.780 119.070 -0.180 0.000 2.713 192 H HA 0.269 4.825 4.556 -0.001 0.000 0.294 192 H C 0.514 175.800 175.328 -0.070 0.000 1.366 192 H CA -0.280 55.699 56.048 -0.115 0.000 1.139 192 H CB -0.576 29.113 29.762 -0.122 0.000 1.487 192 H HN 0.058 nan 8.280 nan 0.000 0.504 193 G N 1.787 110.580 108.800 -0.012 0.000 3.064 193 G HA2 0.215 4.175 3.960 -0.001 0.000 0.286 193 G HA3 0.215 4.175 3.960 -0.001 0.000 0.286 193 G C 0.437 175.341 174.900 0.007 0.000 0.834 193 G CA -0.358 44.739 45.100 -0.004 0.000 1.856 193 G HN 0.135 nan 8.290 nan 0.000 0.559 194 V N 1.718 121.644 119.914 0.020 0.000 2.720 194 V HA 0.202 4.321 4.120 -0.001 0.000 0.307 194 V C 1.369 177.472 176.094 0.015 0.000 1.071 194 V CA -0.120 62.195 62.300 0.024 0.000 1.199 194 V CB 0.213 32.055 31.823 0.032 0.000 0.900 194 V HN 0.849 nan 8.190 nan 0.000 0.494 195 A N 5.063 127.889 122.820 0.009 0.000 2.584 195 A HA 0.407 4.726 4.320 -0.001 0.000 0.239 195 A C 0.772 178.359 177.584 0.005 0.000 1.043 195 A CA 0.674 52.714 52.037 0.004 0.000 0.756 195 A CB -0.197 18.801 19.000 -0.004 0.000 0.963 195 A HN 1.263 nan 8.150 nan 0.000 0.511 196 S N 0.752 116.456 115.700 0.006 0.000 2.823 196 S HA 0.480 4.950 4.470 -0.001 0.000 0.316 196 S C 0.300 174.902 174.600 0.004 0.000 1.116 196 S CA 0.031 58.235 58.200 0.006 0.000 0.911 196 S CB 1.102 64.309 63.200 0.011 0.000 1.276 196 S HN 0.563 nan 8.310 nan 0.000 0.565 197 D N 0.280 120.683 120.400 0.004 0.000 2.348 197 D HA 0.092 4.732 4.640 -0.001 0.000 0.216 197 D C 0.403 176.705 176.300 0.004 0.000 0.970 197 D CA 0.526 54.528 54.000 0.002 0.000 0.889 197 D CB 0.097 40.897 40.800 0.001 0.000 0.912 197 D HN 0.271 nan 8.370 nan 0.000 0.524 198 K N 1.174 121.579 120.400 0.008 0.000 2.489 198 K HA 0.047 4.367 4.320 -0.001 0.000 0.278 198 K C -0.260 176.345 176.600 0.009 0.000 1.000 198 K CA 0.223 56.517 56.287 0.011 0.000 1.012 198 K CB 0.506 33.017 32.500 0.018 0.000 0.903 198 K HN 0.077 nan 8.250 nan 0.000 0.485 199 R N 3.315 123.820 120.500 0.008 0.000 2.349 199 R HA 0.307 4.647 4.340 -0.001 0.000 0.299 199 R C -0.089 176.216 176.300 0.009 0.000 1.027 199 R CA -0.557 55.547 56.100 0.006 0.000 0.958 199 R CB 0.745 31.047 30.300 0.003 0.000 1.047 199 R HN 0.487 nan 8.270 nan 0.000 0.468 200 I N 2.095 122.669 120.570 0.007 0.000 2.496 200 I HA 0.077 4.247 4.170 -0.001 0.000 0.285 200 I C 0.503 176.625 176.117 0.007 0.000 1.080 200 I CA 0.066 61.371 61.300 0.009 0.000 1.404 200 I CB 0.799 38.803 38.000 0.006 0.000 1.403 200 I HN 0.504 nan 8.210 nan 0.000 0.539 201 E N 5.426 125.632 120.200 0.010 0.000 2.235 201 E HA 0.448 4.798 4.350 -0.001 0.000 0.265 201 E C -0.684 175.921 176.600 0.007 0.000 0.940 201 E CA -1.021 55.384 56.400 0.008 0.000 0.819 201 E CB 1.002 30.708 29.700 0.010 0.000 1.206 201 E HN 0.463 nan 8.360 nan 0.000 0.409 202 R N 1.660 122.163 120.500 0.005 0.000 2.489 202 R HA 0.506 4.846 4.340 -0.001 0.000 0.287 202 R C 0.844 177.146 176.300 0.005 0.000 1.053 202 R CA 0.464 56.566 56.100 0.003 0.000 1.036 202 R CB 0.207 30.507 30.300 0.001 0.000 0.966 202 R HN 0.700 nan 8.270 nan 0.000 0.432 203 G N 0.789 109.590 108.800 0.003 0.000 2.194 203 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.236 203 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.236 203 G C -0.529 174.374 174.900 0.006 0.000 0.987 203 G CA 0.080 45.182 45.100 0.003 0.000 0.635 203 G HN 0.686 nan 8.290 nan 0.000 0.520 204 D N 0.281 120.687 120.400 0.009 0.000 2.283 204 D HA 0.498 5.137 4.640 -0.001 0.000 0.248 204 D C 0.229 176.534 176.300 0.008 0.000 1.072 204 D CA -0.223 53.786 54.000 0.015 0.000 0.929 204 D CB 1.507 42.320 40.800 0.021 0.000 1.182 204 D HN 0.041 nan 8.370 nan 0.000 0.433 205 L N 1.800 123.028 121.223 0.009 0.000 2.278 205 L HA 0.153 4.493 4.340 -0.001 0.000 0.287 205 L C -0.233 176.642 176.870 0.008 0.000 1.072 205 L CA -0.351 54.489 54.840 0.000 0.000 0.819 205 L CB 1.202 43.256 42.059 -0.007 0.000 1.176 205 L HN 0.083 nan 8.230 nan 0.000 0.435 206 V N 5.073 124.989 119.914 0.004 0.000 2.328 206 V HA 0.327 4.446 4.120 -0.001 0.000 0.278 206 V C 0.073 176.173 176.094 0.009 0.000 1.021 206 V CA -0.825 61.480 62.300 0.008 0.000 0.838 206 V CB 1.436 33.261 31.823 0.005 0.000 0.999 206 V HN 0.360 nan 8.190 nan 0.000 0.447 207 V N 6.989 126.915 119.914 0.020 0.000 2.408 207 V HA 0.376 4.495 4.120 -0.001 0.000 0.267 207 V C 0.038 176.146 176.094 0.023 0.000 1.047 207 V CA -0.093 62.223 62.300 0.027 0.000 0.937 207 V CB 1.087 32.943 31.823 0.055 0.000 0.999 207 V HN 0.702 nan 8.190 nan 0.000 0.472 208 I N 4.758 125.339 120.570 0.019 0.000 2.330 208 I HA 0.412 4.582 4.170 -0.001 0.000 0.286 208 I C -0.364 175.773 176.117 0.033 0.000 1.025 208 I CA 0.031 61.341 61.300 0.016 0.000 1.197 208 I CB 1.180 39.182 38.000 0.004 0.000 1.358 208 I HN 0.448 nan 8.210 nan 0.000 0.467 209 D N 7.899 128.331 120.400 0.054 0.000 2.549 209 D HA 0.684 5.324 4.640 -0.001 0.000 0.251 209 D C -1.145 175.228 176.300 0.123 0.000 1.153 209 D CA -0.300 53.776 54.000 0.126 0.000 0.861 209 D CB 1.527 42.416 40.800 0.148 0.000 1.207 209 D HN 0.356 nan 8.370 nan 0.000 0.543 210 L N 1.038 122.300 121.223 0.064 0.000 2.491 210 L HA 1.057 5.396 4.340 -0.001 0.000 0.254 210 L C -0.279 176.446 176.870 -0.241 0.000 1.048 210 L CA -0.938 53.721 54.840 -0.301 0.000 0.855 210 L CB 1.913 43.839 42.059 -0.222 0.000 1.466 210 L HN 0.321 nan 8.230 nan 0.000 0.409 211 G N -0.827 107.661 108.800 -0.520 0.000 2.704 211 G HA2 0.828 4.787 3.960 -0.001 0.000 0.293 211 G HA3 0.828 4.787 3.960 -0.001 0.000 0.293 211 G C -1.996 172.818 174.900 -0.144 0.000 1.421 211 G CA -0.355 44.661 45.100 -0.140 0.000 0.870 211 G HN 0.966 nan 8.290 nan 0.000 0.492 212 A N 0.287 123.094 122.820 -0.022 0.000 2.330 212 A HA 0.723 5.042 4.320 -0.001 0.000 0.327 212 A C -0.929 176.688 177.584 0.055 0.000 1.155 212 A CA -0.618 51.416 52.037 -0.005 0.000 0.803 212 A CB 1.612 20.614 19.000 0.003 0.000 1.208 212 A HN 1.301 nan 8.150 nan 0.000 0.477 213 L N 2.986 124.231 121.223 0.037 0.000 2.255 213 L HA 0.583 4.923 4.340 -0.001 0.000 0.289 213 L C -1.207 175.711 176.870 0.080 0.000 1.046 213 L CA -0.157 54.708 54.840 0.041 0.000 0.816 213 L CB 0.316 42.356 42.059 -0.031 0.000 1.197 213 L HN 0.617 nan 8.230 nan 0.000 0.427 214 Y N 5.235 125.534 120.300 -0.001 0.000 2.361 214 Y HA 0.292 4.842 4.550 -0.001 0.000 0.337 214 Y C 0.733 176.670 175.900 0.062 0.000 0.965 214 Y CA -0.784 57.322 58.100 0.009 0.000 1.091 214 Y CB 1.003 39.477 38.460 0.024 0.000 1.182 214 Y HN 0.833 nan 8.280 nan 0.000 0.450 215 N N 5.918 124.294 118.700 -0.540 0.000 2.707 215 N HA -0.300 4.439 4.740 -0.001 0.000 0.253 215 N C -0.233 175.324 175.510 0.080 0.000 0.998 215 N CA 1.278 54.154 53.050 -0.291 0.000 0.751 215 N CB -0.757 37.491 38.487 -0.398 0.000 0.920 215 N HN 1.090 nan 8.380 nan 0.000 0.539 216 H N -4.948 113.985 119.070 -0.229 0.000 3.642 216 H HA -0.230 4.325 4.556 -0.001 0.000 0.185 216 H C -0.763 174.302 175.328 -0.438 0.000 0.992 216 H CA 1.722 57.520 56.048 -0.416 0.000 1.216 216 H CB -1.477 27.782 29.762 -0.838 0.000 1.055 216 H HN 0.438 nan 8.280 nan 0.000 0.351 217 Y N 1.040 121.378 120.300 0.063 0.000 2.446 217 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 217 Y C 0.938 176.896 175.900 0.097 0.000 1.055 217 Y CA -0.714 57.446 58.100 0.100 0.000 1.101 217 Y CB 1.123 39.663 38.460 0.134 0.000 1.221 217 Y HN 0.002 nan 8.280 nan 0.000 0.460 218 N N 0.505 119.349 118.700 0.240 0.000 2.472 218 N HA 0.553 5.293 4.740 -0.001 0.000 0.289 218 N C -1.069 174.544 175.510 0.173 0.000 1.156 218 N CA -0.394 52.761 53.050 0.175 0.000 0.940 218 N CB 1.993 40.569 38.487 0.148 0.000 1.200 218 N HN 0.675 nan 8.380 nan 0.000 0.511 219 S N -0.535 115.255 115.700 0.150 0.000 2.667 219 S HA 0.575 5.045 4.470 -0.001 0.000 0.292 219 S C -1.435 173.268 174.600 0.171 0.000 1.126 219 S CA -0.789 57.486 58.200 0.124 0.000 0.881 219 S CB 2.791 66.038 63.200 0.078 0.000 1.132 219 S HN 0.488 nan 8.310 nan 0.000 0.492 220 D N 0.018 120.504 120.400 0.143 0.000 2.931 220 D HA 0.558 5.198 4.640 -0.001 0.000 0.215 220 D C -1.721 174.650 176.300 0.118 0.000 1.297 220 D CA -0.238 53.883 54.000 0.202 0.000 0.892 220 D CB 1.616 42.523 40.800 0.178 0.000 1.642 220 D HN 0.772 nan 8.370 nan 0.000 0.560 221 I N 1.741 122.395 120.570 0.139 0.000 2.692 221 I HA 0.502 4.672 4.170 -0.001 0.000 0.293 221 I C -1.437 174.733 176.117 0.087 0.000 1.200 221 I CA -0.193 61.153 61.300 0.077 0.000 1.036 221 I CB 2.211 40.235 38.000 0.040 0.000 1.258 221 I HN 0.237 nan 8.210 nan 0.000 0.421 222 T N 6.080 120.667 114.554 0.054 0.000 2.881 222 T HA 0.611 4.960 4.350 -0.001 0.000 0.290 222 T C -0.837 173.874 174.700 0.019 0.000 1.000 222 T CA -0.786 61.341 62.100 0.045 0.000 0.978 222 T CB 1.463 70.359 68.868 0.047 0.000 0.997 222 T HN 0.384 nan 8.240 nan 0.000 0.443 223 R N 1.663 122.171 120.500 0.013 0.000 2.686 223 R HA 0.661 5.001 4.340 -0.001 0.000 0.286 223 R C -0.864 175.434 176.300 -0.004 0.000 0.969 223 R CA -0.749 55.350 56.100 -0.002 0.000 0.898 223 R CB 2.004 32.300 30.300 -0.006 0.000 1.183 223 R HN 0.572 nan 8.270 nan 0.000 0.456 224 T N 3.885 118.429 114.554 -0.017 0.000 2.786 224 T HA 0.546 4.896 4.350 -0.001 0.000 0.283 224 T C 0.444 175.129 174.700 -0.026 0.000 0.992 224 T CA -0.563 61.525 62.100 -0.020 0.000 0.954 224 T CB 0.656 69.502 68.868 -0.036 0.000 0.934 224 T HN 0.555 nan 8.240 nan 0.000 0.440 225 I N 0.629 121.188 120.570 -0.018 0.000 3.133 225 I HA 0.936 5.106 4.170 -0.001 0.000 0.311 225 I C -0.635 175.471 176.117 -0.018 0.000 1.072 225 I CA -1.119 60.169 61.300 -0.019 0.000 1.015 225 I CB 1.335 39.327 38.000 -0.014 0.000 1.233 225 I HN 0.281 nan 8.210 nan 0.000 0.473 245 Q N 0.553 120.361 119.800 0.013 0.000 2.137 245 Q HA -0.010 4.329 4.340 -0.001 0.000 0.198 245 Q C 1.744 177.755 176.000 0.019 0.000 0.960 245 Q CA 1.450 57.263 55.803 0.017 0.000 0.847 245 Q CB -0.066 28.668 28.738 -0.008 0.000 0.915 245 Q HN 0.657 nan 8.270 nan 0.000 0.448 246 K N 0.102 120.509 120.400 0.012 0.000 2.057 246 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 246 K C 2.156 178.768 176.600 0.020 0.000 1.049 246 K CA 1.003 57.297 56.287 0.012 0.000 0.931 246 K CB 0.011 32.516 32.500 0.008 0.000 0.714 246 K HN -0.071 nan 8.250 nan 0.000 0.440 247 R N 0.544 121.061 120.500 0.030 0.000 2.148 247 R HA 0.010 4.349 4.340 -0.001 0.000 0.223 247 R C 1.839 178.159 176.300 0.034 0.000 1.088 247 R CA 1.294 57.415 56.100 0.034 0.000 0.985 247 R CB -0.465 29.862 30.300 0.044 0.000 0.880 247 R HN 0.222 nan 8.270 nan 0.000 0.451 248 A N -0.613 122.231 122.820 0.040 0.000 1.897 248 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 248 A C 2.176 179.777 177.584 0.029 0.000 1.181 248 A CA 1.380 53.441 52.037 0.041 0.000 0.620 248 A CB -0.497 18.540 19.000 0.060 0.000 0.821 248 A HN 0.114 nan 8.150 nan 0.000 0.443 249 V N -0.005 119.923 119.914 0.024 0.000 2.427 249 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 249 V C 2.346 178.448 176.094 0.013 0.000 1.051 249 V CA 2.268 64.577 62.300 0.015 0.000 1.048 249 V CB -0.764 31.065 31.823 0.010 0.000 0.666 249 V HN 0.629 nan 8.190 nan 0.000 0.456 250 E N -0.148 120.060 120.200 0.015 0.000 2.268 250 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 250 E C 2.133 178.741 176.600 0.013 0.000 0.995 250 E CA 1.045 57.453 56.400 0.013 0.000 0.836 250 E CB -0.186 29.523 29.700 0.014 0.000 0.763 250 E HN 0.610 nan 8.360 nan 0.000 0.491 251 A N 0.613 123.442 122.820 0.016 0.000 2.081 251 A HA 0.300 4.620 4.320 -0.001 0.000 0.214 251 A C 1.495 179.087 177.584 0.014 0.000 1.158 251 A CA 0.424 52.471 52.037 0.015 0.000 0.724 251 A CB 0.141 19.151 19.000 0.018 0.000 0.826 251 A HN 0.180 nan 8.150 nan 0.000 0.463 252 A N 1.928 124.757 122.820 0.015 0.000 2.993 252 A HA 0.324 4.643 4.320 -0.001 0.000 0.281 252 A C 0.359 177.951 177.584 0.013 0.000 1.847 252 A CA -0.138 51.908 52.037 0.015 0.000 1.470 252 A CB -1.103 17.906 19.000 0.015 0.000 1.028 252 A HN 0.500 nan 8.150 nan 0.000 0.604 253 K N 2.820 123.228 120.400 0.012 0.000 2.299 253 K HA 0.425 4.745 4.320 -0.001 0.000 0.268 253 K C -2.870 173.737 176.600 0.013 0.000 1.075 253 K CA -1.893 54.401 56.287 0.011 0.000 0.936 253 K CB 1.060 33.566 32.500 0.010 0.000 1.228 253 K HN 0.244 nan 8.250 nan 0.000 0.454 254 P HA -0.148 nan 4.420 nan 0.000 0.264 254 P C 0.783 178.092 177.300 0.015 0.000 1.173 254 P CA 1.291 64.400 63.100 0.016 0.000 0.761 254 P CB 0.539 32.248 31.700 0.016 0.000 0.794 255 G N 1.129 109.939 108.800 0.017 0.000 2.284 255 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 255 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 255 G C 0.191 175.100 174.900 0.015 0.000 1.009 255 G CA 0.126 45.235 45.100 0.015 0.000 0.625 255 G HN 0.642 nan 8.290 nan 0.000 0.501 256 M N 3.034 122.644 119.600 0.015 0.000 2.248 256 M HA 0.479 4.958 4.480 -0.001 0.000 0.337 256 M C 1.391 177.702 176.300 0.019 0.000 1.121 256 M CA 0.769 56.078 55.300 0.015 0.000 1.155 256 M CB 0.652 33.260 32.600 0.014 0.000 1.514 256 M HN 0.550 nan 8.290 nan 0.000 0.452 257 T N 1.635 116.200 114.554 0.017 0.000 2.849 257 T HA 0.503 4.853 4.350 -0.001 0.000 0.284 257 T C 0.919 175.633 174.700 0.025 0.000 1.004 257 T CA -0.330 61.783 62.100 0.022 0.000 1.021 257 T CB 1.265 70.144 68.868 0.018 0.000 1.013 257 T HN 0.747 nan 8.240 nan 0.000 0.527 258 A N 0.875 123.717 122.820 0.036 0.000 1.969 258 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 258 A C 2.378 179.978 177.584 0.027 0.000 1.169 258 A CA 1.284 53.347 52.037 0.043 0.000 0.635 258 A CB -0.787 18.254 19.000 0.069 0.000 0.810 258 A HN 0.900 nan 8.150 nan 0.000 0.445 259 K N -0.292 120.116 120.400 0.014 0.000 2.057 259 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 259 K C 1.857 178.440 176.600 -0.027 0.000 1.050 259 K CA 1.585 57.862 56.287 -0.018 0.000 0.935 259 K CB -0.137 32.345 32.500 -0.030 0.000 0.715 259 K HN 0.636 nan 8.250 nan 0.000 0.439 260 E N 0.730 120.922 120.200 -0.013 0.000 2.150 260 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 260 E C 2.026 178.621 176.600 -0.008 0.000 0.985 260 E CA 0.540 56.932 56.400 -0.013 0.000 0.814 260 E CB 0.068 29.765 29.700 -0.004 0.000 0.752 260 E HN 0.232 nan 8.360 nan 0.000 0.466 261 L N 1.159 122.383 121.223 0.002 0.000 2.027 261 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 261 L C 2.342 179.215 176.870 0.005 0.000 1.074 261 L CA 1.520 56.366 54.840 0.010 0.000 0.745 261 L CB -0.345 41.727 42.059 0.021 0.000 0.898 261 L HN 0.253 nan 8.230 nan 0.000 0.433 262 D N -0.850 119.543 120.400 -0.010 0.000 2.182 262 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 262 D C 1.986 178.232 176.300 -0.091 0.000 0.986 262 D CA 1.271 55.242 54.000 -0.048 0.000 0.847 262 D CB 0.432 41.193 40.800 -0.066 0.000 0.942 262 D HN 0.248 nan 8.370 nan 0.000 0.467 263 S N 0.024 115.682 115.700 -0.070 0.000 2.382 263 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 263 S C 2.091 176.668 174.600 -0.039 0.000 1.027 263 S CA 0.481 58.640 58.200 -0.070 0.000 0.991 263 S CB -0.061 63.108 63.200 -0.052 0.000 0.823 263 S HN 0.306 nan 8.310 nan 0.000 0.469 264 I N 1.566 122.129 120.570 -0.012 0.000 2.113 264 I HA -0.225 3.945 4.170 -0.001 0.000 0.238 264 I C 2.620 178.761 176.117 0.041 0.000 1.070 264 I CA 1.415 62.725 61.300 0.015 0.000 1.332 264 I CB -0.437 37.578 38.000 0.024 0.000 1.044 264 I HN 0.258 nan 8.210 nan 0.000 0.402 265 A N 0.045 122.901 122.820 0.061 0.000 1.929 265 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 265 A C 2.426 180.104 177.584 0.156 0.000 1.176 265 A CA 1.313 53.437 52.037 0.144 0.000 0.628 265 A CB -0.557 18.586 19.000 0.239 0.000 0.816 265 A HN 0.287 nan 8.150 nan 0.000 0.444 266 R N -0.457 120.024 120.500 -0.032 0.000 2.115 266 R HA -0.112 4.227 4.340 -0.001 0.000 0.230 266 R C 2.001 178.300 176.300 -0.000 0.000 1.111 266 R CA 1.495 57.506 56.100 -0.148 0.000 0.976 266 R CB -0.151 29.931 30.300 -0.363 0.000 0.870 266 R HN 0.696 nan 8.270 nan 0.000 0.445 267 E N -0.035 120.172 120.200 0.011 0.000 2.072 267 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 267 E C 1.895 178.543 176.600 0.080 0.000 0.985 267 E CA 1.087 57.505 56.400 0.031 0.000 0.801 267 E CB 0.029 29.737 29.700 0.012 0.000 0.750 267 E HN 0.305 nan 8.360 nan 0.000 0.452 268 I N 0.490 121.130 120.570 0.118 0.000 2.179 268 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 268 I C 2.167 178.464 176.117 0.301 0.000 1.088 268 I CA 0.922 62.334 61.300 0.187 0.000 1.357 268 I CB -0.061 38.054 38.000 0.192 0.000 1.051 268 I HN 0.097 nan 8.210 nan 0.000 0.409 269 I N 0.446 121.183 120.570 0.278 0.000 2.286 269 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 269 I C 2.468 178.773 176.117 0.314 0.000 1.115 269 I CA 1.515 63.007 61.300 0.321 0.000 1.392 269 I CB -0.244 37.978 38.000 0.370 0.000 1.065 269 I HN 0.078 nan 8.210 nan 0.000 0.418 270 K N 0.221 120.748 120.400 0.211 0.000 2.148 270 K HA -0.199 4.120 4.320 -0.001 0.000 0.204 270 K C 1.980 178.648 176.600 0.114 0.000 1.050 270 K CA 1.277 57.651 56.287 0.146 0.000 0.942 270 K CB 0.071 32.618 32.500 0.077 0.000 0.724 270 K HN 0.217 nan 8.250 nan 0.000 0.446 271 E N -0.850 119.411 120.200 0.102 0.000 2.150 271 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 271 E C 1.316 177.903 176.600 -0.023 0.000 0.985 271 E CA 1.149 57.554 56.400 0.008 0.000 0.814 271 E CB 0.041 29.711 29.700 -0.050 0.000 0.752 271 E HN 0.344 nan 8.360 nan 0.000 0.466 272 Y N -1.186 119.168 120.300 0.090 0.000 2.457 272 Y HA 0.061 4.611 4.550 -0.001 0.000 0.292 272 Y C 1.543 177.471 175.900 0.046 0.000 1.125 272 Y CA 0.926 59.097 58.100 0.118 0.000 1.254 272 Y CB 0.826 39.417 38.460 0.219 0.000 1.012 272 Y HN 0.161 nan 8.280 nan 0.000 0.555 273 G N -1.604 107.284 108.800 0.146 0.000 2.141 273 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.164 273 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.164 273 G C -0.129 174.643 174.900 -0.214 0.000 1.009 273 G CA -0.201 44.855 45.100 -0.074 0.000 0.677 273 G HN 0.429 nan 8.290 nan 0.000 0.508 274 Y N 0.818 121.222 120.300 0.173 0.000 2.696 274 Y HA 0.490 5.039 4.550 -0.001 0.000 0.260 274 Y C 1.920 178.033 175.900 0.355 0.000 1.165 274 Y CA -0.327 57.912 58.100 0.232 0.000 1.189 274 Y CB 0.637 39.097 38.460 0.001 0.000 1.180 274 Y HN 0.402 nan 8.280 nan 0.000 0.538 278 F N 4.499 124.553 119.950 0.172 0.000 2.651 278 F HA 0.198 4.725 4.527 -0.001 0.000 0.347 278 F C 1.215 177.013 175.800 -0.003 0.000 1.284 278 F CA -0.221 57.788 58.000 0.016 0.000 1.175 278 F CB 0.061 39.056 39.000 -0.007 0.000 1.542 278 F HN 0.164 nan 8.300 nan 0.000 0.661 279 I N -0.124 120.654 120.570 0.347 0.000 2.867 279 I HA 0.051 4.220 4.170 -0.001 0.000 0.265 279 I C 0.726 177.000 176.117 0.261 0.000 1.162 279 I CA 0.089 61.542 61.300 0.256 0.000 1.471 279 I CB -0.521 37.616 38.000 0.228 0.000 1.123 279 I HN 0.328 nan 8.210 nan 0.000 0.440 280 H N -0.011 119.289 119.070 0.384 0.000 2.497 280 H HA 0.622 5.178 4.556 -0.001 0.000 0.348 280 H C 0.196 175.757 175.328 0.389 0.000 1.335 280 H CA -0.961 55.276 56.048 0.314 0.000 1.395 280 H CB 0.008 29.929 29.762 0.265 0.000 1.658 280 H HN -0.028 nan 8.280 nan 0.000 0.613 281 S N -0.091 115.884 115.700 0.458 0.000 2.600 281 S HA 0.002 4.471 4.470 -0.001 0.000 0.265 281 S C 1.275 176.168 174.600 0.488 0.000 1.325 281 S CA -0.487 57.922 58.200 0.349 0.000 1.002 281 S CB 0.676 64.048 63.200 0.286 0.000 0.921 281 S HN 0.635 nan 8.310 nan 0.000 0.554 282 L N 1.664 123.078 121.223 0.317 0.000 2.093 282 L HA 0.214 4.553 4.340 -0.001 0.000 0.208 282 L C 0.882 177.914 176.870 0.270 0.000 1.085 282 L CA 2.085 57.145 54.840 0.368 0.000 0.755 282 L CB -0.850 41.334 42.059 0.208 0.000 0.904 282 L HN 0.796 nan 8.230 nan 0.000 0.435 283 G N -2.880 106.037 108.800 0.193 0.000 2.490 283 G HA2 0.493 4.453 3.960 -0.001 0.000 0.308 283 G HA3 0.493 4.453 3.960 -0.001 0.000 0.308 283 G C -1.860 173.087 174.900 0.079 0.000 1.286 283 G CA -0.134 45.003 45.100 0.062 0.000 0.825 283 G HN 0.605 nan 8.290 nan 0.000 0.479 284 H N -2.591 116.463 119.070 -0.027 0.000 3.042 284 H HA 0.694 5.249 4.556 -0.001 0.000 0.346 284 H C 0.186 175.469 175.328 -0.074 0.000 1.294 284 H CA -0.534 55.471 56.048 -0.071 0.000 1.141 284 H CB 0.958 30.599 29.762 -0.202 0.000 1.872 284 H HN 1.015 nan 8.280 nan 0.000 0.541 285 G N 0.159 109.006 108.800 0.079 0.000 2.544 285 G HA2 0.457 4.416 3.960 -0.001 0.000 0.242 285 G HA3 0.457 4.416 3.960 -0.001 0.000 0.242 285 G C -0.936 174.028 174.900 0.106 0.000 1.247 285 G CA -0.355 44.785 45.100 0.067 0.000 0.840 285 G HN 0.520 nan 8.290 nan 0.000 0.578 286 V N 1.302 121.264 119.914 0.079 0.000 2.638 286 V HA 0.846 4.966 4.120 -0.001 0.000 0.306 286 V C 0.656 176.831 176.094 0.136 0.000 1.052 286 V CA 0.425 62.788 62.300 0.105 0.000 0.885 286 V CB 1.221 33.093 31.823 0.082 0.000 0.999 286 V HN 1.249 nan 8.190 nan 0.000 0.424 287 G N 2.315 111.209 108.800 0.156 0.000 3.349 287 G HA2 0.249 4.209 3.960 -0.001 0.000 0.155 287 G HA3 0.249 4.209 3.960 -0.001 0.000 0.155 287 G C 0.311 175.298 174.900 0.145 0.000 1.219 287 G CA -0.321 44.932 45.100 0.254 0.000 1.356 287 G HN 0.481 nan 8.290 nan 0.000 0.687 288 L N 1.046 122.247 121.223 -0.036 0.000 2.275 288 L HA 0.255 4.595 4.340 -0.001 0.000 0.215 288 L C 0.903 177.715 176.870 -0.097 0.000 1.119 288 L CA 1.000 55.701 54.840 -0.232 0.000 0.790 288 L CB -0.111 41.833 42.059 -0.191 0.000 0.919 288 L HN 0.313 nan 8.230 nan 0.000 0.443 289 E N -0.978 119.205 120.200 -0.028 0.000 2.299 289 E HA 0.127 4.477 4.350 -0.001 0.000 0.265 289 E C 0.354 176.974 176.600 0.033 0.000 0.911 289 E CA -0.544 55.849 56.400 -0.011 0.000 0.789 289 E CB 2.547 32.223 29.700 -0.041 0.000 1.246 289 E HN -0.148 nan 8.360 nan 0.000 0.427 290 I N 0.851 121.458 120.570 0.063 0.000 2.315 290 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 290 I C 0.063 176.157 176.117 -0.038 0.000 1.117 290 I CA 1.583 62.941 61.300 0.096 0.000 1.404 290 I CB 0.048 38.158 38.000 0.184 0.000 1.071 290 I HN 0.386 nan 8.210 nan 0.000 0.419 291 H N 1.249 120.201 119.070 -0.197 0.000 2.762 291 H HA 0.511 5.067 4.556 -0.001 0.000 0.310 291 H C -0.416 174.760 175.328 -0.252 0.000 1.004 291 H CA -0.650 55.224 56.048 -0.291 0.000 1.267 291 H CB 0.560 30.080 29.762 -0.404 0.000 1.437 291 H HN 0.374 nan 8.280 nan 0.000 0.498 292 E N 1.285 121.408 120.200 -0.129 0.000 2.415 292 E HA 0.308 4.658 4.350 -0.001 0.000 0.255 292 E C -0.802 175.671 176.600 -0.213 0.000 0.936 292 E CA -1.181 55.033 56.400 -0.309 0.000 0.876 292 E CB 1.443 31.061 29.700 -0.136 0.000 1.696 292 E HN 0.225 nan 8.360 nan 0.000 0.435 293 W N 1.549 122.877 121.300 0.048 0.000 2.218 293 W HA 0.280 4.939 4.660 -0.001 0.000 0.326 293 W C -2.144 174.400 176.519 0.042 0.000 1.276 293 W CA -1.213 56.159 57.345 0.045 0.000 1.210 293 W CB 0.374 29.849 29.460 0.026 0.000 1.143 293 W HN 0.433 nan 8.180 nan 0.000 0.563 294 P HA 0.370 nan 4.420 nan 0.000 0.284 294 P C -0.588 176.811 177.300 0.166 0.000 1.287 294 P CA -0.729 62.530 63.100 0.265 0.000 0.824 294 P CB 1.422 33.239 31.700 0.195 0.000 1.180 295 R N 0.254 120.854 120.500 0.167 0.000 2.404 295 R HA 0.551 4.891 4.340 -0.001 0.000 0.291 295 R C -0.011 176.370 176.300 0.134 0.000 1.025 295 R CA -0.586 55.601 56.100 0.145 0.000 0.991 295 R CB 0.293 30.680 30.300 0.146 0.000 1.053 295 R HN 0.413 nan 8.270 nan 0.000 0.479 300 D N 1.954 122.466 120.400 0.187 0.000 2.198 300 D HA 0.222 4.862 4.640 -0.001 0.000 0.245 300 D C -0.133 176.220 176.300 0.088 0.000 1.079 300 D CA 0.250 54.336 54.000 0.144 0.000 0.854 300 D CB 1.377 42.272 40.800 0.158 0.000 1.148 300 D HN 0.376 nan 8.370 nan 0.000 0.456 301 E N 2.159 122.407 120.200 0.079 0.000 2.995 301 E HA 0.089 4.438 4.350 -0.001 0.000 0.203 301 E C -0.469 176.162 176.600 0.052 0.000 0.980 301 E CA -0.281 56.150 56.400 0.053 0.000 1.172 301 E CB 0.590 30.315 29.700 0.041 0.000 1.088 301 E HN 0.470 nan 8.360 nan 0.000 0.463 302 T N -1.304 113.289 114.554 0.065 0.000 2.901 302 T HA 0.198 4.547 4.350 -0.001 0.000 0.301 302 T C 0.604 175.333 174.700 0.047 0.000 1.012 302 T CA -0.564 61.571 62.100 0.058 0.000 1.135 302 T CB 1.744 70.659 68.868 0.078 0.000 0.936 302 T HN -0.174 nan 8.240 nan 0.000 0.539 303 V N 4.785 124.721 119.914 0.037 0.000 2.439 303 V HA 0.146 4.266 4.120 -0.001 0.000 0.271 303 V C 0.670 176.785 176.094 0.034 0.000 1.040 303 V CA -0.583 61.736 62.300 0.031 0.000 1.002 303 V CB -0.341 31.497 31.823 0.025 0.000 1.000 303 V HN 0.734 nan 8.190 nan 0.000 0.477 304 L N 5.632 126.875 121.223 0.034 0.000 2.455 304 L HA 0.372 4.712 4.340 -0.001 0.000 0.272 304 L C 0.374 177.262 176.870 0.029 0.000 1.174 304 L CA 0.454 55.315 54.840 0.035 0.000 0.869 304 L CB -0.029 42.049 42.059 0.032 0.000 1.130 304 L HN 0.583 nan 8.230 nan 0.000 0.474 305 K N 2.645 123.063 120.400 0.031 0.000 2.350 305 K HA 0.302 4.621 4.320 -0.001 0.000 0.241 305 K C -0.535 176.080 176.600 0.026 0.000 0.994 305 K CA -0.815 55.488 56.287 0.027 0.000 0.839 305 K CB 1.780 34.297 32.500 0.027 0.000 1.244 305 K HN 0.720 nan 8.250 nan 0.000 0.443 306 E N 0.261 120.474 120.200 0.022 0.000 2.413 306 E HA 0.185 4.535 4.350 -0.001 0.000 0.263 306 E C 0.489 177.102 176.600 0.022 0.000 1.015 306 E CA 0.455 56.867 56.400 0.019 0.000 0.916 306 E CB 0.374 30.083 29.700 0.015 0.000 0.947 306 E HN 0.778 nan 8.360 nan 0.000 0.440 307 G N 3.033 111.846 108.800 0.021 0.000 2.213 307 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.236 307 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.236 307 G C 0.251 175.171 174.900 0.034 0.000 0.991 307 G CA 0.099 45.214 45.100 0.024 0.000 0.629 307 G HN 0.534 nan 8.290 nan 0.000 0.517 308 M N 1.352 120.974 119.600 0.037 0.000 2.219 308 M HA 0.424 4.903 4.480 -0.001 0.000 0.353 308 M C 0.108 176.432 176.300 0.039 0.000 1.304 308 M CA 0.237 55.565 55.300 0.047 0.000 1.115 308 M CB 1.366 33.996 32.600 0.049 0.000 1.664 308 M HN -0.048 nan 8.290 nan 0.000 0.459 309 V N 6.340 126.282 119.914 0.047 0.000 2.328 309 V HA 0.473 4.593 4.120 -0.001 0.000 0.278 309 V C -0.119 175.987 176.094 0.020 0.000 1.021 309 V CA -0.521 61.800 62.300 0.034 0.000 0.838 309 V CB 0.629 32.480 31.823 0.048 0.000 0.999 309 V HN 0.767 nan 8.190 nan 0.000 0.447 310 I N 1.658 122.221 120.570 -0.012 0.000 3.170 310 I HA 0.823 4.992 4.170 -0.001 0.000 0.312 310 I C -0.154 175.887 176.117 -0.127 0.000 1.085 310 I CA -0.525 60.739 61.300 -0.060 0.000 0.999 310 I CB 2.487 40.470 38.000 -0.028 0.000 1.233 310 I HN 0.314 nan 8.210 nan 0.000 0.467 311 T N 2.793 117.197 114.554 -0.250 0.000 2.856 311 T HA 0.675 5.024 4.350 -0.001 0.000 0.283 311 T C -0.618 173.986 174.700 -0.160 0.000 1.008 311 T CA -0.350 61.572 62.100 -0.297 0.000 0.997 311 T CB 0.988 69.418 68.868 -0.729 0.000 0.992 311 T HN 0.414 nan 8.240 nan 0.000 0.454 312 I N 4.024 124.548 120.570 -0.076 0.000 2.448 312 I HA 0.329 4.499 4.170 -0.001 0.000 0.281 312 I C -0.247 175.887 176.117 0.027 0.000 1.027 312 I CA -0.494 60.806 61.300 0.000 0.000 1.111 312 I CB 1.232 39.240 38.000 0.015 0.000 1.236 312 I HN 0.678 nan 8.210 nan 0.000 0.452 313 E N 6.695 126.947 120.200 0.086 0.000 2.761 313 E HA 0.434 4.784 4.350 -0.001 0.000 0.266 313 E C -2.959 173.736 176.600 0.158 0.000 1.097 313 E CA -1.881 54.581 56.400 0.103 0.000 0.773 313 E CB 1.227 30.983 29.700 0.094 0.000 1.453 313 E HN 0.160 nan 8.360 nan 0.000 0.388 314 P HA 0.395 nan 4.420 nan 0.000 0.276 314 P C -0.078 176.947 177.300 -0.459 0.000 1.244 314 P CA -0.178 62.709 63.100 -0.355 0.000 0.801 314 P CB 1.367 32.965 31.700 -0.170 0.000 1.006 315 G N 0.652 108.900 108.800 -0.920 0.000 2.742 315 G HA2 0.641 4.601 3.960 -0.001 0.000 0.296 315 G HA3 0.641 4.601 3.960 -0.001 0.000 0.296 315 G C -1.801 172.536 174.900 -0.938 0.000 1.436 315 G CA -0.541 44.126 45.100 -0.721 0.000 0.928 315 G HN 0.348 nan 8.290 nan 0.000 0.520 316 I N 1.196 121.177 120.570 -0.981 0.000 2.418 316 I HA 0.534 4.704 4.170 -0.001 0.000 0.287 316 I C -0.921 174.716 176.117 -0.799 0.000 1.008 316 I CA -0.686 60.196 61.300 -0.695 0.000 1.104 316 I CB 1.606 39.264 38.000 -0.569 0.000 1.264 316 I HN 0.468 nan 8.210 nan 0.000 0.438 323 G N -0.967 107.856 108.800 0.038 0.000 2.753 323 G HA2 0.702 4.661 3.960 -0.001 0.000 0.297 323 G HA3 0.702 4.661 3.960 -0.001 0.000 0.297 323 G C -1.651 173.237 174.900 -0.019 0.000 1.430 323 G CA -0.484 44.683 45.100 0.111 0.000 1.040 323 G HN 1.235 nan 8.290 nan 0.000 0.530 324 V N 1.630 121.424 119.914 -0.200 0.000 2.577 324 V HA 0.738 4.857 4.120 -0.001 0.000 0.303 324 V C -0.133 175.831 176.094 -0.217 0.000 1.042 324 V CA -0.838 61.349 62.300 -0.187 0.000 0.872 324 V CB 1.944 33.622 31.823 -0.242 0.000 0.998 324 V HN 0.881 nan 8.190 nan 0.000 0.423 325 R N 4.744 125.201 120.500 -0.072 0.000 2.574 325 R HA 0.697 5.037 4.340 -0.001 0.000 0.288 325 R C -1.903 174.378 176.300 -0.032 0.000 1.004 325 R CA -0.581 55.499 56.100 -0.033 0.000 0.895 325 R CB 1.523 31.887 30.300 0.106 0.000 1.191 325 R HN 0.576 nan 8.270 nan 0.000 0.444 326 I N 3.554 124.096 120.570 -0.046 0.000 2.418 326 I HA 0.366 4.536 4.170 -0.001 0.000 0.287 326 I C -0.588 175.524 176.117 -0.009 0.000 1.008 326 I CA -0.401 60.880 61.300 -0.030 0.000 1.104 326 I CB 1.641 39.611 38.000 -0.050 0.000 1.264 326 I HN 0.761 nan 8.210 nan 0.000 0.438 327 E N 5.814 126.016 120.200 0.004 0.000 2.292 327 E HA 0.454 4.804 4.350 -0.001 0.000 0.272 327 E C -1.762 174.840 176.600 0.003 0.000 0.881 327 E CA -0.524 55.882 56.400 0.008 0.000 0.754 327 E CB 2.468 32.180 29.700 0.020 0.000 1.201 327 E HN 0.467 nan 8.360 nan 0.000 0.425 328 D N 2.460 122.855 120.400 -0.008 0.000 2.738 328 D HA 0.237 4.876 4.640 -0.001 0.000 0.237 328 D C -1.005 175.279 176.300 -0.026 0.000 1.123 328 D CA -0.479 53.515 54.000 -0.010 0.000 0.856 328 D CB 2.414 43.209 40.800 -0.008 0.000 1.552 328 D HN 0.316 nan 8.370 nan 0.000 0.480 329 T N 1.033 115.577 114.554 -0.018 0.000 2.814 329 T HA 0.380 4.729 4.350 -0.001 0.000 0.297 329 T C 0.284 174.973 174.700 -0.018 0.000 0.956 329 T CA -0.391 61.694 62.100 -0.025 0.000 1.123 329 T CB 0.517 69.385 68.868 0.001 0.000 0.902 329 T HN 0.214 nan 8.240 nan 0.000 0.528 330 V N 2.661 122.561 119.914 -0.023 0.000 2.656 330 V HA 0.764 4.883 4.120 -0.001 0.000 0.307 330 V C -0.668 175.423 176.094 -0.006 0.000 1.051 330 V CA -1.375 60.917 62.300 -0.012 0.000 0.893 330 V CB 1.657 33.473 31.823 -0.011 0.000 0.999 330 V HN 0.672 nan 8.190 nan 0.000 0.426 331 L N 5.208 126.431 121.223 -0.001 0.000 2.282 331 L HA 0.603 4.942 4.340 -0.001 0.000 0.288 331 L C -0.248 176.626 176.870 0.006 0.000 1.033 331 L CA -0.341 54.502 54.840 0.004 0.000 0.807 331 L CB 1.040 43.101 42.059 0.003 0.000 1.209 331 L HN 0.623 nan 8.230 nan 0.000 0.423 332 I N 4.867 125.444 120.570 0.011 0.000 2.436 332 I HA 0.169 4.338 4.170 -0.001 0.000 0.289 332 I C 0.832 176.955 176.117 0.011 0.000 1.083 332 I CA 0.118 61.426 61.300 0.013 0.000 1.372 332 I CB 0.145 38.156 38.000 0.018 0.000 1.408 332 I HN 0.773 nan 8.210 nan 0.000 0.516 333 T N 2.295 116.855 114.554 0.009 0.000 2.893 333 T HA 0.349 4.699 4.350 -0.001 0.000 0.279 333 T C 0.084 174.789 174.700 0.009 0.000 0.991 333 T CA -0.905 61.200 62.100 0.007 0.000 0.950 333 T CB 1.383 70.253 68.868 0.005 0.000 1.223 333 T HN 0.515 nan 8.240 nan 0.000 0.585 334 E N 0.818 121.023 120.200 0.007 0.000 2.328 334 E HA 0.069 4.419 4.350 -0.001 0.000 0.265 334 E C -0.269 176.335 176.600 0.007 0.000 1.057 334 E CA 0.205 56.609 56.400 0.008 0.000 0.916 334 E CB -0.291 29.413 29.700 0.006 0.000 0.993 334 E HN 0.751 nan 8.360 nan 0.000 0.446 335 N N 2.575 121.280 118.700 0.008 0.000 2.708 335 N HA -0.218 4.521 4.740 -0.001 0.000 0.255 335 N C -0.648 174.866 175.510 0.007 0.000 1.046 335 N CA 1.125 54.180 53.050 0.007 0.000 0.715 335 N CB -0.836 37.654 38.487 0.006 0.000 0.895 335 N HN 0.809 nan 8.380 nan 0.000 0.545 336 G N -1.367 107.438 108.800 0.008 0.000 2.357 336 G HA2 0.612 4.571 3.960 -0.001 0.000 0.289 336 G HA3 0.612 4.571 3.960 -0.001 0.000 0.289 336 G C -1.727 173.178 174.900 0.008 0.000 1.302 336 G CA -0.152 44.953 45.100 0.008 0.000 0.936 336 G HN 1.026 nan 8.290 nan 0.000 0.513 337 A N -0.341 122.483 122.820 0.007 0.000 2.486 337 A HA 0.919 5.239 4.320 -0.001 0.000 0.300 337 A C -0.457 177.129 177.584 0.004 0.000 1.048 337 A CA 0.122 52.163 52.037 0.006 0.000 0.696 337 A CB 1.733 20.737 19.000 0.007 0.000 1.278 337 A HN 1.564 nan 8.150 nan 0.000 0.405 338 K N 1.576 121.977 120.400 0.002 0.000 2.375 338 K HA 0.678 4.998 4.320 -0.001 0.000 0.249 338 K C -0.852 175.747 176.600 -0.003 0.000 0.942 338 K CA -0.830 55.457 56.287 -0.001 0.000 0.806 338 K CB 2.052 34.551 32.500 -0.002 0.000 1.227 338 K HN 0.620 nan 8.250 nan 0.000 0.430 339 R N 2.444 122.942 120.500 -0.004 0.000 2.347 339 R HA 0.150 4.489 4.340 -0.001 0.000 0.304 339 R C 0.582 176.877 176.300 -0.007 0.000 1.072 339 R CA -0.131 55.965 56.100 -0.006 0.000 0.980 339 R CB 0.438 30.735 30.300 -0.006 0.000 0.986 339 R HN 0.661 nan 8.270 nan 0.000 0.448 340 L N 1.326 122.544 121.223 -0.007 0.000 2.354 340 L HA 0.038 4.377 4.340 -0.001 0.000 0.212 340 L C 0.909 177.772 176.870 -0.010 0.000 1.091 340 L CA 0.480 55.315 54.840 -0.008 0.000 0.828 340 L CB 0.021 42.078 42.059 -0.004 0.000 0.973 340 L HN 0.638 nan 8.230 nan 0.000 0.461 341 T N -0.860 113.690 114.554 -0.007 0.000 2.749 341 T HA 0.334 4.684 4.350 -0.001 0.000 0.295 341 T C -0.138 174.555 174.700 -0.011 0.000 0.936 341 T CA -0.550 61.545 62.100 -0.008 0.000 1.060 341 T CB 1.369 70.236 68.868 -0.001 0.000 0.904 341 T HN -0.043 nan 8.240 nan 0.000 0.500 342 K N 2.727 123.119 120.400 -0.014 0.000 2.533 342 K HA 0.432 4.752 4.320 -0.001 0.000 0.207 342 K C -0.591 176.000 176.600 -0.015 0.000 1.052 342 K CA -0.351 55.928 56.287 -0.015 0.000 1.030 342 K CB 1.054 33.544 32.500 -0.017 0.000 1.522 342 K HN 0.668 nan 8.250 nan 0.000 0.543 343 T N 0.994 115.540 114.554 -0.013 0.000 2.876 343 T HA 0.179 4.529 4.350 -0.001 0.000 0.289 343 T C -0.806 173.886 174.700 -0.013 0.000 1.014 343 T CA -1.100 60.992 62.100 -0.013 0.000 0.986 343 T CB 1.301 70.162 68.868 -0.012 0.000 1.021 343 T HN 0.457 nan 8.240 nan 0.000 0.458 344 E N 1.912 122.104 120.200 -0.014 0.000 2.465 344 E HA 0.243 4.593 4.350 -0.001 0.000 0.260 344 E C 0.035 176.626 176.600 -0.016 0.000 0.980 344 E CA -0.213 56.179 56.400 -0.014 0.000 0.927 344 E CB 0.608 30.300 29.700 -0.014 0.000 0.934 344 E HN 0.263 nan 8.360 nan 0.000 0.459 345 R N 0.000 120.489 120.500 -0.018 0.000 2.786 345 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 345 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 345 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535